MMsINC Database Search


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MMsINC code: MMs02874624

Type: Neutral
Formula: C₁₅H₁₁ClO₃

SMILES:

Clc1ccc(cc1)-c1cc(ccc1)CC(=O)C(O)=O

InChI:

InChI=1/C15H11ClO3/c16-13-6-4-11(5-7-13)12-3-1-2-10(8-12)9-14(17)15(18)19/h1-8H,9H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5044 kcal/mol

Physical Properties
Molecular Weight: 274.703 g/mol	logS: -4.90777	SlogP: 3.20317	Reactive groups: 0

Topological Properties
Globularity: 0.0428371	Sterimol/B1: 2.54667	Sterimol/B2: 3.04835	Sterimol/B3: 3.17764
Sterimol/B4: 7.3761	Sterimol/L: 15.5293

Surface and Volume Properties
Accessible surface: 491.435	Positive charged surface: 209.368	Negative charged surface: 270.996	Volume: 246.25
Hydrophobic surface: 356.323	Hydrophilic surface: 135.112

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02874625
PUBCHEM-ZINC02135047