MMsINC Database Search


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MMsINC code: MMs01310373

Type: Neutral
Formula: C₂₃H₁₈ClNO₄

SMILES:

Clc1ccc(cc1)C(=O)c1ccccc1C(OCC(=O)Nc1ccc(cc1)C)=O

InChI:

InChI=1/C23H18ClNO4/c1-15-6-12-18(13-7-15)25-21(26)14-29-23(28)20-5-3-2-4-19(20)22(27)16-8-10-17(24)11-9-16/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)=118.679 kcal/mol

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

Topological Properties
Globularity: 0.0392203	Sterimol/B1: 3.85662	Sterimol/B2: 4.45527	Sterimol/B3: 5.89653
Sterimol/B4: 7.0011	Sterimol/L: 17.9516

Surface and Volume Properties
Accessible surface: 693.588	Positive charged surface: 354.672	Negative charged surface: 338.915	Volume: 375.125
Hydrophobic surface: 599.163	Hydrophilic surface: 94.425

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.