MMsINC Database Search


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MMsINC code: MMs01254117

Type: Neutral
Formula: C₁₄H₁₆ClNO₃

SMILES:

Clc1ccc(cc1)CNC(=O)COC(=O)C1CC1C

InChI:

InChI=1/C14H16ClNO3/c1-9-6-12(9)14(18)19-8-13(17)16-7-10-2-4-11(15)5-3-10/h2-5,9,12H,6-8H2,1H3,(H,16,17)/t9-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3689 kcal/mol

Physical Properties
Molecular Weight: 281.739 g/mol	logS: -3.49755	SlogP: 2.4218	Reactive groups: 0

Topological Properties
Globularity: 0.0383714	Sterimol/B1: 2.91162	Sterimol/B2: 3.54466	Sterimol/B3: 3.73912
Sterimol/B4: 4.4072	Sterimol/L: 19.2832

Surface and Volume Properties
Accessible surface: 558.889	Positive charged surface: 312.644	Negative charged surface: 246.245	Volume: 265.875
Hydrophobic surface: 442.183	Hydrophilic surface: 116.706

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.