MMsINC Database Search


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MMsINC code: MMs00872976

Type: Neutral
Formula: C₂₁H₂₀ClNO₄

SMILES:

Clc1ccc(cc1)C(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)17-12-16(10-11-18(17)23)27-20(24)14-6-8-15(22)9-7-14/h6-12H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0236 kcal/mol

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

Topological Properties
Globularity: 0.0727619	Sterimol/B1: 2.32986	Sterimol/B2: 2.65064	Sterimol/B3: 4.85691
Sterimol/B4: 10.4583	Sterimol/L: 17.8755

Surface and Volume Properties
Accessible surface: 678.99	Positive charged surface: 365.353	Negative charged surface: 308.18	Volume: 360.125
Hydrophobic surface: 566.414	Hydrophilic surface: 112.576

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.