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PEPTECH-ZINC02385831

MMsINC code: MMs02616286

Type: Ionized
Formula: C₂₆H₂₄NO₄-

SMILES:

O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CCc1ccccc1)CC(=O)[O-]

InChI:

InChI=1/C26H25NO4/c28-25(29)16-19(15-14-18-8-2-1-3-9-18)27-26(30)31-17-24-22-12-6-4-10-20(22)21-11-5-7-13-23(21)24/h1-13,19,24H,14-17H2,(H,27,30)(H,28,29)/p-1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2128 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 414.481 g/mol	logS: -6.26199	SlogP: 3.66647	Reactive groups: 0

Topological Properties
Globularity: 0.0398263	Sterimol/B1: 2.78723	Sterimol/B2: 3.50174	Sterimol/B3: 4.10137
Sterimol/B4: 10.0245	Sterimol/L: 19.3756

Surface and Volume Properties
Accessible surface: 730.028	Positive charged surface: 393.104	Negative charged surface: 327.595	Volume: 409.125
Hydrophobic surface: 598.51	Hydrophilic surface: 131.518

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

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:

MMs02616285
PEPTECH-ZINC02385831