MMsINC Database Search


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MMsINC code: MMs02601315

Type: Ionized
Formula: C₁₈H₁₆ClO₃-

SMILES:

Clc1ccccc1C(=O)c1cc(ccc1C(=O)[O-])C(C)(C)C

InChI:

InChI=1/C18H17ClO3/c1-18(2,3)11-8-9-12(17(21)22)14(10-11)16(20)13-6-4-5-7-15(13)19/h4-10H,1-3H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.582 kcal/mol

Physical Properties
Molecular Weight: 315.776 g/mol	logS: -6.44141	SlogP: 3.232	Reactive groups: 0

Topological Properties
Globularity: 0.126735	Sterimol/B1: 3.80899	Sterimol/B2: 4.2565	Sterimol/B3: 4.4517
Sterimol/B4: 5.13788	Sterimol/L: 14.5997

Surface and Volume Properties
Accessible surface: 531.251	Positive charged surface: 263.639	Negative charged surface: 267.611	Volume: 298.75
Hydrophobic surface: 398.05	Hydrophilic surface: 133.201

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs02601314
OTAVA-ZINC05553154