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MMsINC code: MMs01207616

Type: Tautomer
Formula: C₂₀H₂₁NO₃

SMILES:

O(C)c1cc2c([nH]cc2C(CCc2ccccc2)CC(O)=O)cc1

InChI:

InChI=1/C20H21NO3/c1-24-16-9-10-19-17(12-16)18(13-21-19)15(11-20(22)23)8-7-14-5-3-2-4-6-14/h2-6,9-10,12-13,15,21H,7-8,11H2,1H3,(H,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9902 kcal/mol

Physical Properties
Molecular Weight: 323.392 g/mol	logS: -4.17055	SlogP: 4.36757	Reactive groups: 0

Topological Properties
Globularity: 0.177514	Sterimol/B1: 2.36499	Sterimol/B2: 2.44159	Sterimol/B3: 6.30757
Sterimol/B4: 9.20534	Sterimol/L: 15.7551

Surface and Volume Properties
Accessible surface: 592.298	Positive charged surface: 383.674	Negative charged surface: 207.781	Volume: 321.5
Hydrophobic surface: 463.615	Hydrophilic surface: 128.683

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01207615
COMGENEX-ZINC06775456