MMsINC Database Search


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MMsINC code: MMs02014386

Type: Neutral
Formula: C₁₄H₁₁ClO₂

SMILES:

Clc1ccccc1-c1oc(cc1)\C=C\C(=O)C

InChI:

InChI=1/C14H11ClO2/c1-10(16)6-7-11-8-9-14(17-11)12-4-2-3-5-13(12)15/h2-9H,1H3/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2531 kcal/mol

Physical Properties
Molecular Weight: 246.693 g/mol	logS: -5.08401	SlogP: 4.2022	Reactive groups: 1

Topological Properties
Globularity: 0.0420971	Sterimol/B1: 2.60337	Sterimol/B2: 3.29938	Sterimol/B3: 3.33334
Sterimol/B4: 6.53662	Sterimol/L: 14.6913

Surface and Volume Properties
Accessible surface: 471.106	Positive charged surface: 233.55	Negative charged surface: 237.555	Volume: 232.75
Hydrophobic surface: 428.168	Hydrophilic surface: 42.938

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.