MMsINC Database Search


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MMsINC code: MMs00001766

Type: Ionized
Formula: C₁₅H₁₈NO₂-

SMILES:

O=C([O-])Cc1c2cc(ccc2[nH]c1C)CCCC

InChI:

InChI=1/C15H19NO2/c1-3-4-5-11-6-7-14-13(8-11)12(9-15(17)18)10(2)16-14/h6-8,16H,3-5,9H2,1-2H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.046 kcal/mol

Physical Properties
Molecular Weight: 244.314 g/mol	logS: -4.29907	SlogP: 2.11126	Reactive groups: 0

Topological Properties
Globularity: 0.0616382	Sterimol/B1: 2.28284	Sterimol/B2: 4.19759	Sterimol/B3: 4.29488
Sterimol/B4: 5.92175	Sterimol/L: 14.9151

Surface and Volume Properties
Accessible surface: 496.499	Positive charged surface: 304.204	Negative charged surface: 187.456	Volume: 252
Hydrophobic surface: 368.882	Hydrophilic surface: 127.617

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:

MMs00001765
ACDBLOCKS-ZINC03748630