MMsINC Database Search


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MMsINC code: MMs00936774

Type: Neutral
Formula: C₂₁H₂₀ClNO₄

SMILES:

Clc1c2OCN(Cc2c2OC(=O)C(C)=C(c2c1)C)Cc1ccccc1OC

InChI:

InChI=1/C21H20ClNO4/c1-12-13(2)21(24)27-19-15(12)8-17(22)20-16(19)10-23(11-26-20)9-14-6-4-5-7-18(14)25-3/h4-8H,9-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.38 kcal/mol

Physical Properties
Molecular Weight: 385.847 g/mol	logS: -5.44709	SlogP: 4.9459	Reactive groups: 0

Topological Properties
Globularity: 0.0886639	Sterimol/B1: 3.08223	Sterimol/B2: 4.97263	Sterimol/B3: 5.02264
Sterimol/B4: 5.70807	Sterimol/L: 17.126

Surface and Volume Properties
Accessible surface: 624.601	Positive charged surface: 392.304	Negative charged surface: 232.298	Volume: 353.375
Hydrophobic surface: 546.306	Hydrophilic surface: 78.295

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.