MMsINC Database Search


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MMsINC code: MMs00561860

Type: Neutral
Formula: C₂₀H₂₀ClNO₄

SMILES:

Clc1cc(C)c(OCCn2c3c(cc(O)cc3)c(C(OC)=O)c2C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9805 kcal/mol

Physical Properties
Molecular Weight: 373.836 g/mol	logS: -4.64144	SlogP: 4.74914	Reactive groups: 0

Topological Properties
Globularity: 0.129578	Sterimol/B1: 2.2189	Sterimol/B2: 5.33421	Sterimol/B3: 6.02325
Sterimol/B4: 6.93307	Sterimol/L: 16.7541

Surface and Volume Properties
Accessible surface: 648.475	Positive charged surface: 370.164	Negative charged surface: 273.103	Volume: 346.5
Hydrophobic surface: 554.753	Hydrophilic surface: 93.722

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.