MMsINC Database Search


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MMsINC code: MMs02703387

Type: Neutral
Formula: C₁₇H₁₄ClNO₄

SMILES:

Clc1ccc(cc1)C(=O)COC(=O)c1ccccc1NC(=O)C

InChI:

InChI=1/C17H14ClNO4/c1-11(20)19-15-5-3-2-4-14(15)17(22)23-10-16(21)12-6-8-13(18)9-7-12/h2-9H,10H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7616 kcal/mol

Physical Properties
Molecular Weight: 331.755 g/mol	logS: -4.8096	SlogP: 3.3381	Reactive groups: 0

Topological Properties
Globularity: 0.00726047	Sterimol/B1: 1.969	Sterimol/B2: 2.47957	Sterimol/B3: 2.6579
Sterimol/B4: 8.87789	Sterimol/L: 17.3331

Surface and Volume Properties
Accessible surface: 579.241	Positive charged surface: 290.054	Negative charged surface: 289.188	Volume: 294.625
Hydrophobic surface: 472.051	Hydrophilic surface: 107.19

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