MMsINC Database Search


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MMsINC code: MMs02301412

Type: Neutral
Formula: C₁₆H₁₅ClO

SMILES:

Clc1ccc(cc1)\C=C(/C(O)C)\c1ccccc1

InChI:

InChI=1/C16H15ClO/c1-12(18)16(14-5-3-2-4-6-14)11-13-7-9-15(17)10-8-13/h2-12,18H,1H3/b16-11-/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6998 kcal/mol

Physical Properties
Molecular Weight: 258.748 g/mol	logS: -4.50071	SlogP: 4.2614	Reactive groups: 0

Topological Properties
Globularity: 0.219063	Sterimol/B1: 3.07092	Sterimol/B2: 3.07722	Sterimol/B3: 4.501
Sterimol/B4: 6.99846	Sterimol/L: 13.3527

Surface and Volume Properties
Accessible surface: 472.864	Positive charged surface: 254.572	Negative charged surface: 218.292	Volume: 258
Hydrophobic surface: 413.89	Hydrophilic surface: 58.974

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

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.