MMsINC Database Search


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MMsINC code: MMs01478923

Type: Neutral
Formula: C₂₃H₁₈ClNO₄

SMILES:

Clc1ccc(cc1)CNC(=O)COC(=O)c1ccccc1C(=O)c1ccccc1

InChI:

InChI=1/C23H18ClNO4/c24-18-12-10-16(11-13-18)14-25-21(26)15-29-23(28)20-9-5-4-8-19(20)22(27)17-6-2-1-3-7-17/h1-13H,14-15H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9808 kcal/mol

Physical Properties
Molecular Weight: 407.853 g/mol	logS: -6.51418	SlogP: 4.3106	Reactive groups: 0

Topological Properties
Globularity: 0.0581273	Sterimol/B1: 2.52427	Sterimol/B2: 3.15463	Sterimol/B3: 5.20992
Sterimol/B4: 9.80153	Sterimol/L: 19.0004

Surface and Volume Properties
Accessible surface: 700.735	Positive charged surface: 356.957	Negative charged surface: 343.778	Volume: 376.125
Hydrophobic surface: 595.11	Hydrophilic surface: 105.625

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.