MMsINC Database Search


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MMsINC code: MMs00946563

Type: Neutral
Formula: C₂₁H₂₀ClNO₄

SMILES:

Clc1cc2c(OC(=O)C(CC(=O)NCCc3ccccc3)=C2C)cc1OC

InChI:

InChI=1/C21H20ClNO4/c1-13-15-10-17(22)19(26-2)12-18(15)27-21(25)16(13)11-20(24)23-9-8-14-6-4-3-5-7-14/h3-7,10,12H,8-9,11H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3969 kcal/mol

Physical Properties
Molecular Weight: 385.847 g/mol	logS: -5.77952	SlogP: 3.79007	Reactive groups: 0

Topological Properties
Globularity: 0.0667223	Sterimol/B1: 2.15268	Sterimol/B2: 4.38521	Sterimol/B3: 4.40555
Sterimol/B4: 6.81102	Sterimol/L: 20.0443

Surface and Volume Properties
Accessible surface: 659.074	Positive charged surface: 383.651	Negative charged surface: 275.423	Volume: 356.625
Hydrophobic surface: 561.307	Hydrophilic surface: 97.767

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.