MMsINC Database Search


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MMsINC code: MMs01177775

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

O1c2cc(ccc2OC1)CC(=O)N(Cc1ccccc1)CCCC

InChI:

InChI=1/C20H23NO3/c1-2-3-11-21(14-16-7-5-4-6-8-16)20(22)13-17-9-10-18-19(12-17)24-15-23-18/h4-10,12H,2-3,11,13-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.809 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -4.25369	SlogP: 4.05307	Reactive groups: 0

Topological Properties
Globularity: 0.080838	Sterimol/B1: 2.24804	Sterimol/B2: 3.49385	Sterimol/B3: 3.73847
Sterimol/B4: 11.5183	Sterimol/L: 15.8499

Surface and Volume Properties
Accessible surface: 606.052	Positive charged surface: 405.832	Negative charged surface: 200.221	Volume: 331.375
Hydrophobic surface: 505.051	Hydrophilic surface: 101.001

Pharmacophoric Properties
Hydrogen bond donors: 0	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.