MMsINC Database Search


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MMsINC code: MMs02345209

Type: Neutral
Formula: C₁₄H₁₃ClO

SMILES:

ClC(C(O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C14H13ClO/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-14,16H/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7671 kcal/mol

Physical Properties
Molecular Weight: 232.71 g/mol	logS: -3.68908	SlogP: 3.8911	Reactive groups: 0

Topological Properties
Globularity: 0.0493079	Sterimol/B1: 3.13974	Sterimol/B2: 3.52124	Sterimol/B3: 3.63904
Sterimol/B4: 3.7133	Sterimol/L: 14.2507

Surface and Volume Properties
Accessible surface: 437.464	Positive charged surface: 214.439	Negative charged surface: 223.025	Volume: 227
Hydrophobic surface: 365.23	Hydrophilic surface: 72.234

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

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: no related molecules available.