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MMsINC code: MMs01195121

Type: Neutral
Formula: C₂₀H₂₁NO₄

SMILES:

O(C)c1cc(ccc1OC)C(CC(O)=O)c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C20H21NO4/c1-21-12-16(14-6-4-5-7-17(14)21)15(11-20(22)23)13-8-9-18(24-2)19(10-13)25-3/h4-10,12,15H,11H2,1-3H3,(H,22,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.179 kcal/mol

Physical Properties
Molecular Weight: 339.391 g/mol	logS: -3.2248	SlogP: 4.1613	Reactive groups: 0

Topological Properties
Globularity: 0.281053	Sterimol/B1: 2.21197	Sterimol/B2: 4.17687	Sterimol/B3: 6.01869
Sterimol/B4: 7.70294	Sterimol/L: 14.5072

Surface and Volume Properties
Accessible surface: 601.222	Positive charged surface: 432.171	Negative charged surface: 164.275	Volume: 332.625
Hydrophobic surface: 493.169	Hydrophilic surface: 108.053

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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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Ions/Tautomers related molecules

MMs01195122
COMGENEX-ZINC06724495