MMsINC Database Search


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MMsINC code: MMs03072962

Type: Ionized
Formula: C₁₉H₁₈NO₂-

SMILES:

O=C([O-])Cc1c2cc(ccc2[nH]c1-c1ccc(cc1)C)CC

InChI:

InChI=1/C19H19NO2/c1-3-13-6-9-17-15(10-13)16(11-18(21)22)19(20-17)14-7-4-12(2)5-8-14/h4-10,20H,3,11H2,1-2H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1074 kcal/mol

Physical Properties
Molecular Weight: 292.358 g/mol	logS: -5.82434	SlogP: 2.99806	Reactive groups: 0

Topological Properties
Globularity: 0.0607261	Sterimol/B1: 2.82701	Sterimol/B2: 4.41633	Sterimol/B3: 4.85764
Sterimol/B4: 5.23193	Sterimol/L: 16.8795

Surface and Volume Properties
Accessible surface: 554.097	Positive charged surface: 321.095	Negative charged surface: 228.604	Volume: 298.875
Hydrophobic surface: 437.121	Hydrophilic surface: 116.976

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03072961
PUBCHEM-ZINC03759828