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MMsINC code: MMs03068384

Type: Ionized
Formula: C₂₀H₂₀NO₃-

SMILES:

O(C)c1cc2c([nH]c(-c3ccc(cc3)C(C)C)c2CC(=O)[O-])cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8309 kcal/mol

Physical Properties
Molecular Weight: 322.384 g/mol	logS: -5.91602	SlogP: 3.25927	Reactive groups: 0

Topological Properties
Globularity: 0.0384523	Sterimol/B1: 2.24004	Sterimol/B2: 3.64609	Sterimol/B3: 4.34754
Sterimol/B4: 6.42261	Sterimol/L: 18.3374

Surface and Volume Properties
Accessible surface: 584.858	Positive charged surface: 368.711	Negative charged surface: 211.71	Volume: 321.625
Hydrophobic surface: 445.482	Hydrophilic surface: 139.376

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs03068383
PUBCHEM-ZINC03746330