MMsINC Database Search


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MMsINC code: MMs03808995

Type: Ionized
Formula: C₁₈H₁₀ClO₃-

SMILES:

Clc1c2c(cccc2)c(cc1)C(=O)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C18H11ClO3/c19-16-10-9-14(11-5-1-2-6-12(11)16)17(20)13-7-3-4-8-15(13)18(21)22/h1-10H,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3322 kcal/mol

Physical Properties
Molecular Weight: 309.728 g/mol	logS: -6.29971	SlogP: 3.0877	Reactive groups: 0

Topological Properties
Globularity: 0.132311	Sterimol/B1: 2.53236	Sterimol/B2: 3.95444	Sterimol/B3: 4.30966
Sterimol/B4: 7.40247	Sterimol/L: 14.1374

Surface and Volume Properties
Accessible surface: 488.541	Positive charged surface: 200.055	Negative charged surface: 281.588	Volume: 276.25
Hydrophobic surface: 400.571	Hydrophilic surface: 87.97

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:

MMs03808994
PUBCHEM-ZINC06583784