MMsINC Database Search


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MMsINC code: MMs01868040

Type: Neutral
Formula: C₂₁H₂₀ClNO₃

SMILES:

Clc1c2OCN(Cc2c2OC(=O)C(C)=C(c2c1)C)C(C)c1ccccc1

InChI:

InChI=1/C21H20ClNO3/c1-12-13(2)21(24)26-19-16(12)9-18(22)20-17(19)10-23(11-25-20)14(3)15-7-5-4-6-8-15/h4-9,14H,10-11H2,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0734 kcal/mol

Physical Properties
Molecular Weight: 369.848 g/mol	logS: -5.72392	SlogP: 5.3274	Reactive groups: 0

Topological Properties
Globularity: 0.0662825	Sterimol/B1: 3.76219	Sterimol/B2: 3.81201	Sterimol/B3: 6.07365
Sterimol/B4: 6.2118	Sterimol/L: 14.4271

Surface and Volume Properties
Accessible surface: 596.115	Positive charged surface: 338.743	Negative charged surface: 257.373	Volume: 342.125
Hydrophobic surface: 505.864	Hydrophilic surface: 90.251

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.