MMsINC Database Search


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MMsINC code: MMs01632214

Type: Neutral
Formula: C₂₁H₁₈ClNO₄

SMILES:

Clc1cc(ccc1)CNC(=O)COc1cc2OC(=O)C3=C(CCC3)c2cc1

InChI:

InChI=1/C21H18ClNO4/c22-14-4-1-3-13(9-14)11-23-20(24)12-26-15-7-8-17-16-5-2-6-18(16)21(25)27-19(17)10-15/h1,3-4,7-10H,2,5-6,11-12H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3202 kcal/mol

Physical Properties
Molecular Weight: 383.831 g/mol	logS: -6.25667	SlogP: 4.1581	Reactive groups: 0

Topological Properties
Globularity: 0.0258225	Sterimol/B1: 2.42611	Sterimol/B2: 2.85884	Sterimol/B3: 5.6115
Sterimol/B4: 5.94514	Sterimol/L: 20.0228

Surface and Volume Properties
Accessible surface: 656.279	Positive charged surface: 366.325	Negative charged surface: 289.954	Volume: 346.25
Hydrophobic surface: 529.86	Hydrophilic surface: 126.419

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.