MMsINC Database Search


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MMsINC code: MMs03511579

Type: Ionized
Formula: C₂₀H₂₀NO₄-

SMILES:

O(C)c1cc(cc(OC)c1)C(CC(=O)[O-])c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C20H21NO4/c1-21-12-18(16-6-4-5-7-19(16)21)17(11-20(22)23)13-8-14(24-2)10-15(9-13)25-3/h4-10,12,17H,11H2,1-3H3,(H,22,23)/p-1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3427 kcal/mol

Physical Properties
Molecular Weight: 338.383 g/mol	logS: -3.48525	SlogP: 2.8266	Reactive groups: 0

Topological Properties
Globularity: 0.330338	Sterimol/B1: 3.37487	Sterimol/B2: 3.87197	Sterimol/B3: 7.04072
Sterimol/B4: 7.66182	Sterimol/L: 13.4966

Surface and Volume Properties
Accessible surface: 595.27	Positive charged surface: 405.572	Negative charged surface: 186.308	Volume: 331.375
Hydrophobic surface: 481.943	Hydrophilic surface: 113.327

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs03511578
PUBCHEM-ZINC06045093