MMsINC Database Search


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MMsINC code: MMs02571399

Type: Neutral
Formula: C₂₃H₁₈ClNO₄

SMILES:

Clc1cc(C(=O)c2ccccc2)c(NC(=O)COC(=O)c2ccccc2C)cc1

InChI:

InChI=1/C23H18ClNO4/c1-15-7-5-6-10-18(15)23(28)29-14-21(26)25-20-12-11-17(24)13-19(20)22(27)16-8-3-2-4-9-16/h2-13H,14H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.204 kcal/mol

Physical Properties
Molecular Weight: 407.853 g/mol	logS: -7.04406	SlogP: 4.67492	Reactive groups: 0

Topological Properties
Globularity: 0.0753955	Sterimol/B1: 2.67479	Sterimol/B2: 4.61491	Sterimol/B3: 5.43711
Sterimol/B4: 7.89883	Sterimol/L: 17.4189

Surface and Volume Properties
Accessible surface: 672.621	Positive charged surface: 336.042	Negative charged surface: 336.579	Volume: 373.5
Hydrophobic surface: 583.973	Hydrophilic surface: 88.648

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.