MMsINC Database Search


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MMsINC code: MMs02274137

Type: Neutral
Formula: C₁₂H₁₄ClNO₃

SMILES:

ClCC(NC(=O)c1ccccc1)C(OCC)=O

InChI:

InChI=1/C12H14ClNO3/c1-2-17-12(16)10(8-13)14-11(15)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,14,15)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7166 kcal/mol

Physical Properties
Molecular Weight: 255.701 g/mol	logS: -3.03167	SlogP: 1.5869	Reactive groups: 1

Topological Properties
Globularity: 0.0421379	Sterimol/B1: 2.40461	Sterimol/B2: 3.71477	Sterimol/B3: 3.93946
Sterimol/B4: 5.45545	Sterimol/L: 15.6387

Surface and Volume Properties
Accessible surface: 487.676	Positive charged surface: 276.551	Negative charged surface: 211.125	Volume: 233.625
Hydrophobic surface: 348.419	Hydrophilic surface: 139.257

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.