MMsINC Database Search


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MMsINC code: MMs00079950

Type: Neutral
Formula: C₁₅H₁₃ClO₂

SMILES:

Clc1ccc(cc1)C(Oc1cc(C)c(cc1)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6406 kcal/mol

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

Topological Properties
Globularity: 0.0552976	Sterimol/B1: 3.10349	Sterimol/B2: 3.13049	Sterimol/B3: 3.45295
Sterimol/B4: 4.77085	Sterimol/L: 16.2645

Surface and Volume Properties
Accessible surface: 488.584	Positive charged surface: 241.822	Negative charged surface: 246.762	Volume: 246.375
Hydrophobic surface: 457.549	Hydrophilic surface: 31.035

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.