MMsINC Database Search


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MMsINC code: MMs00170123

Type: Neutral
Formula: C₁₄H₁₄ClNO₂

SMILES:

Clc1ccc(cc1)-c1oc(cc1)C(=O)NC(C)C

InChI:

InChI=1/C14H14ClNO2/c1-9(2)16-14(17)13-8-7-12(18-13)10-3-5-11(15)6-4-10/h3-9H,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8894 kcal/mol

Physical Properties
Molecular Weight: 263.724 g/mol	logS: -5.06647	SlogP: 3.7382	Reactive groups: 0

Topological Properties
Globularity: 0.0315172	Sterimol/B1: 2.12581	Sterimol/B2: 4.46359	Sterimol/B3: 4.50723
Sterimol/B4: 5.0821	Sterimol/L: 15.874

Surface and Volume Properties
Accessible surface: 507.441	Positive charged surface: 266.115	Negative charged surface: 241.327	Volume: 249.375
Hydrophobic surface: 418.814	Hydrophilic surface: 88.627

Pharmacophoric Properties
Hydrogen bond donors: 1	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.