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ASINEX-ZINC00813682

MMsINC code: MMs00177110

Type: Ionized
Formula: C₂₅H₂₂NO₄-

SMILES:

O(C)c1c(cccc1OC)C1Nc2c(C3C1Cc1c3cccc1)cccc2C(=O)[O-]

InChI:

InChI=1/C25H23NO4/c1-29-20-12-6-10-17(24(20)30-2)23-19-13-14-7-3-4-8-15(14)21(19)16-9-5-11-18(25(27)28)22(16)26-23/h3-12,19,21,23,26H,13H2,1-2H3,(H,27,28)/p-1/t19-,21-,23+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.618 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 400.454 g/mol	logS: -5.36638	SlogP: 3.63377	Reactive groups: 0

Topological Properties
Globularity: 0.152669	Sterimol/B1: 4.23912	Sterimol/B2: 4.34613	Sterimol/B3: 6.65567
Sterimol/B4: 6.91226	Sterimol/L: 15.7498

Surface and Volume Properties
Accessible surface: 636.259	Positive charged surface: 410.858	Negative charged surface: 225.402	Volume: 384.75
Hydrophobic surface: 551.116	Hydrophilic surface: 85.143

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00177109
ASINEX-ZINC00813682