MMsINC Database Search


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MMsINC code: MMs02291003

Type: Neutral
Formula: C₁₄H₁₅ClO

SMILES:

Clc1ccc(cc1)\C=C\1/CCCCCC/1=O

InChI:

InChI=1/C14H15ClO/c15-13-8-6-11(7-9-13)10-12-4-2-1-3-5-14(12)16/h6-10H,1-5H2/b12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9276 kcal/mol

Physical Properties
Molecular Weight: 234.726 g/mol	logS: -4.08438	SlogP: 4.2566	Reactive groups: 1

Topological Properties
Globularity: 0.0621582	Sterimol/B1: 2.54229	Sterimol/B2: 3.26991	Sterimol/B3: 3.7097
Sterimol/B4: 5.08807	Sterimol/L: 13.6509

Surface and Volume Properties
Accessible surface: 433.658	Positive charged surface: 226.348	Negative charged surface: 207.31	Volume: 229
Hydrophobic surface: 398.04	Hydrophilic surface: 35.618

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.