MMsINC Database Search


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MMsINC code: MMs00079947

Type: Neutral
Formula: C₁₅H₁₃ClO₂

SMILES:

Clc1ccccc1C(Oc1cc(C)c(cc1)C)=O

InChI:

InChI=1/C15H13ClO2/c1-10-7-8-12(9-11(10)2)18-15(17)13-5-3-4-6-14(13)16/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0189 kcal/mol

Physical Properties
Molecular Weight: 260.72 g/mol	logS: -5.18107	SlogP: 4.17604	Reactive groups: 0

Topological Properties
Globularity: 0.0606616	Sterimol/B1: 3.0163	Sterimol/B2: 3.04161	Sterimol/B3: 4.39905
Sterimol/B4: 4.68519	Sterimol/L: 15.0566

Surface and Volume Properties
Accessible surface: 479.917	Positive charged surface: 251.191	Negative charged surface: 228.725	Volume: 247
Hydrophobic surface: 458.8	Hydrophilic surface: 21.117

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.