MMsINC Database Search


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MMsINC code: MMs02433807

Type: Neutral
Formula: C₁₈H₁₇ClO

SMILES:

Clc1ccc(cc1)C(=O)\C=C/c1ccc(cc1)C(C)C

InChI:

InChI=1/C18H17ClO/c1-13(2)15-6-3-14(4-7-15)5-12-18(20)16-8-10-17(19)11-9-16/h3-13H,1-2H3/b12-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7183 kcal/mol

Physical Properties
Molecular Weight: 284.786 g/mol	logS: -6.20216	SlogP: 5.3595	Reactive groups: 1

Topological Properties
Globularity: 0.0451668	Sterimol/B1: 2.45307	Sterimol/B2: 4.01501	Sterimol/B3: 4.45538
Sterimol/B4: 5.1662	Sterimol/L: 17.0616

Surface and Volume Properties
Accessible surface: 534.26	Positive charged surface: 281.588	Negative charged surface: 252.671	Volume: 284.75
Hydrophobic surface: 480.496	Hydrophilic surface: 53.764

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.