MMsINC Database Search


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MMsINC code: MMs00515570

Type: Neutral
Formula: C₂₀H₂₀ClNO₄

SMILES:

Clc1ccccc1OCCn1c2c(cc(O)cc2)c(C(OCC)=O)c1C

InChI:

InChI=1/C20H20ClNO4/c1-3-25-20(24)19-13(2)22(17-9-8-14(23)12-15(17)19)10-11-26-18-7-5-4-6-16(18)21/h4-9,12,23H,3,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0192 kcal/mol

Physical Properties
Molecular Weight: 373.836 g/mol	logS: -4.80818	SlogP: 4.83082	Reactive groups: 0

Topological Properties
Globularity: 0.12905	Sterimol/B1: 2.15992	Sterimol/B2: 2.9877	Sterimol/B3: 5.71486
Sterimol/B4: 9.59603	Sterimol/L: 16.6181

Surface and Volume Properties
Accessible surface: 653.517	Positive charged surface: 361.434	Negative charged surface: 286.383	Volume: 348.25
Hydrophobic surface: 540.758	Hydrophilic surface: 112.759

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.