MMsINC Database Search


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MMsINC code: MMs02577190

Type: Neutral
Formula: C₂₁H₁₈ClNO₃

SMILES:

Clc1cc(NC(=O)C(OC(=O)c2c3c(ccc2)cccc3)C)c(cc1)C

InChI:

InChI=1/C21H18ClNO3/c1-13-10-11-16(22)12-19(13)23-20(24)14(2)26-21(25)18-9-5-7-15-6-3-4-8-17(15)18/h3-12,14H,1-2H3,(H,23,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.735 kcal/mol

Physical Properties
Molecular Weight: 367.832 g/mol	logS: -6.86289	SlogP: 4.98562	Reactive groups: 0

Topological Properties
Globularity: 0.0377144	Sterimol/B1: 2.32587	Sterimol/B2: 2.50675	Sterimol/B3: 5.10558
Sterimol/B4: 7.92359	Sterimol/L: 18.1808

Surface and Volume Properties
Accessible surface: 633.124	Positive charged surface: 314.711	Negative charged surface: 307.541	Volume: 342.5
Hydrophobic surface: 565.264	Hydrophilic surface: 67.86

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.