MMsINC Database Search


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MMsINC code: MMs01405014

Type: Neutral
Formula: C₁₇H₁₆ClNO₄

SMILES:

Clc1ccc(NC(=O)C(Oc2ccc(cc2)C(OC)=O)C)cc1

InChI:

InChI=1/C17H16ClNO4/c1-11(16(20)19-14-7-5-13(18)6-8-14)23-15-9-3-12(4-10-15)17(21)22-2/h3-11H,1-2H3,(H,19,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3837 kcal/mol

Physical Properties
Molecular Weight: 333.771 g/mol	logS: -4.87492	SlogP: 3.5326	Reactive groups: 0

Topological Properties
Globularity: 0.0293517	Sterimol/B1: 2.16022	Sterimol/B2: 2.52237	Sterimol/B3: 4.11662
Sterimol/B4: 6.45223	Sterimol/L: 20.4267

Surface and Volume Properties
Accessible surface: 598.38	Positive charged surface: 330.07	Negative charged surface: 268.31	Volume: 304.375
Hydrophobic surface: 493.467	Hydrophilic surface: 104.913

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.