MMsINC Database Search


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MMsINC code: MMs00706009

Type: Neutral
Formula: C₂₁H₂₀ClNO₄

SMILES:

Clc1ccccc1C(Oc1cc2c(n(CC)c(C)c2C(OCC)=O)cc1)=O

InChI:

InChI=1/C21H20ClNO4/c1-4-23-13(3)19(21(25)26-5-2)16-12-14(10-11-18(16)23)27-20(24)15-8-6-7-9-17(15)22/h6-12H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3309 kcal/mol

Physical Properties
Molecular Weight: 385.847 g/mol	logS: -5.76668	SlogP: 5.28532	Reactive groups: 0

Topological Properties
Globularity: 0.0779783	Sterimol/B1: 2.33229	Sterimol/B2: 2.70354	Sterimol/B3: 5.97511
Sterimol/B4: 10.4668	Sterimol/L: 16.6795

Surface and Volume Properties
Accessible surface: 673.632	Positive charged surface: 373.385	Negative charged surface: 294.79	Volume: 361
Hydrophobic surface: 570.133	Hydrophilic surface: 103.499

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.