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MMsINC code: MMs03070206

Type: Neutral
Formula: C₂₀H₂₁NO₃

SMILES:

O(CC)c1cc2c([nH]c(-c3ccc(cc3C)C)c2CC(O)=O)cc1

InChI:

InChI=1/C20H21NO3/c1-4-24-14-6-8-18-16(10-14)17(11-19(22)23)20(21-18)15-7-5-12(2)9-13(15)3/h5-10,21H,4,11H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3166 kcal/mol

Physical Properties
Molecular Weight: 323.392 g/mol	logS: -5.42626	SlogP: 4.47751	Reactive groups: 0

Topological Properties
Globularity: 0.0786862	Sterimol/B1: 3.97685	Sterimol/B2: 4.41032	Sterimol/B3: 5.10001
Sterimol/B4: 5.28988	Sterimol/L: 18.2976

Surface and Volume Properties
Accessible surface: 597.953	Positive charged surface: 380.955	Negative charged surface: 215.07	Volume: 320.75
Hydrophobic surface: 458.708	Hydrophilic surface: 139.245

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

MMs03070207
PUBCHEM-ZINC03752444