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OAKWOOD-ZINC02541363

MMsINC code: MMs02545617

Type: Ionized
Formula: C₂₄H₂₆NO₄-

SMILES:

O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NCC1(CCCCC1)CC(=O)[O-]

InChI:

InChI=1/C24H27NO4/c26-22(27)14-24(12-6-1-7-13-24)16-25-23(28)29-15-21-19-10-4-2-8-17(19)18-9-3-5-11-20(18)21/h2-5,8-11,21H,1,6-7,12-16H2,(H,25,28)(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9543 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 392.475 g/mol	logS: -6.27978	SlogP: 3.6156	Reactive groups: 0

Topological Properties
Globularity: 0.0598916	Sterimol/B1: 3.30717	Sterimol/B2: 3.43281	Sterimol/B3: 4.70572
Sterimol/B4: 8.39818	Sterimol/L: 17.084

Surface and Volume Properties
Accessible surface: 667.689	Positive charged surface: 402.905	Negative charged surface: 254.635	Volume: 390.125
Hydrophobic surface: 546.377	Hydrophilic surface: 121.312

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

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:

MMs02545616
OAKWOOD-ZINC02541363