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MMsINC code: MMs01215869

Type: Tautomer
Formula: C₂₀H₂₁NO₃

SMILES:

O(C)c1ccc(cc1)C(CC(O)=O)c1c2c([nH]c1)c(ccc2)CC

InChI:

InChI=1/C20H21NO3/c1-3-13-5-4-6-16-18(12-21-20(13)16)17(11-19(22)23)14-7-9-15(24-2)10-8-14/h4-10,12,17,21H,3,11H2,1-2H3,(H,22,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4002 kcal/mol

Physical Properties
Molecular Weight: 323.392 g/mol	logS: -3.9561	SlogP: 4.34547	Reactive groups: 0

Topological Properties
Globularity: 0.160657	Sterimol/B1: 2.17386	Sterimol/B2: 3.38382	Sterimol/B3: 4.73845
Sterimol/B4: 9.4877	Sterimol/L: 15.2194

Surface and Volume Properties
Accessible surface: 581.933	Positive charged surface: 378.78	Negative charged surface: 199.898	Volume: 321.875
Hydrophobic surface: 437.7	Hydrophilic surface: 144.233

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

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Parent related molecule:

MMs01215868
COMGENEX-ZINC06837615