MMsINC Database Search


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MMsINC code: MMs02091832

Type: Neutral
Formula: C₁₆H₁₃ClO₂

SMILES:

Clc1cccc(C(=O)\C=C\c2ccc(cc2)C)c1O

InChI:

InChI=1/C16H13ClO2/c1-11-5-7-12(8-6-11)9-10-15(18)13-3-2-4-14(17)16(13)19/h2-10,19H,1H3/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5449 kcal/mol

Physical Properties
Molecular Weight: 272.731 g/mol	logS: -4.80977	SlogP: 4.25012	Reactive groups: 1

Topological Properties
Globularity: 0.00421443	Sterimol/B1: 2.09145	Sterimol/B2: 2.50523	Sterimol/B3: 3.63417
Sterimol/B4: 5.07149	Sterimol/L: 17.0972

Surface and Volume Properties
Accessible surface: 507.113	Positive charged surface: 233.936	Negative charged surface: 273.177	Volume: 257.375
Hydrophobic surface: 440.995	Hydrophilic surface: 66.118

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.