MMsINC Database Search


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MMsINC code: MMs02044239

Type: Neutral
Formula: C₁₈H₁₄ClNO₄

SMILES:

Clc1ccc(cc1)C1=Cc2c(OC1=O)cc(OC(=O)N(C)C)cc2

InChI:

InChI=1/C18H14ClNO4/c1-20(2)18(22)23-14-8-5-12-9-15(17(21)24-16(12)10-14)11-3-6-13(19)7-4-11/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7089 kcal/mol

Physical Properties
Molecular Weight: 343.766 g/mol	logS: -5.36417	SlogP: 3.86	Reactive groups: 0

Topological Properties
Globularity: 0.0354641	Sterimol/B1: 2.50141	Sterimol/B2: 2.54883	Sterimol/B3: 4.82785
Sterimol/B4: 5.18793	Sterimol/L: 19.6624

Surface and Volume Properties
Accessible surface: 593.403	Positive charged surface: 340.927	Negative charged surface: 252.476	Volume: 305
Hydrophobic surface: 509.181	Hydrophilic surface: 84.222

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.