MMsINC Database Search


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MMsINC code: MMs03073049

Type: Neutral
Formula: C₂₀H₂₁NO₃

SMILES:

O(C)c1ccccc1-c1[nH]c2c(cc(cc2)C(C)C)c1CC(O)=O

InChI:

InChI=1/C20H21NO3/c1-12(2)13-8-9-17-15(10-13)16(11-19(22)23)20(21-17)14-6-4-5-7-18(14)24-3/h4-10,12,21H,11H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7649 kcal/mol

Physical Properties
Molecular Weight: 323.392 g/mol	logS: -5.65557	SlogP: 4.59397	Reactive groups: 0

Topological Properties
Globularity: 0.0872263	Sterimol/B1: 2.7578	Sterimol/B2: 4.16404	Sterimol/B3: 4.66221
Sterimol/B4: 5.9722	Sterimol/L: 15.9789

Surface and Volume Properties
Accessible surface: 570.613	Positive charged surface: 378.05	Negative charged surface: 189.014	Volume: 321.875
Hydrophobic surface: 440.266	Hydrophilic surface: 130.347

Pharmacophoric Properties
Hydrogen bond donors: 3	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.