MMsINC Database Search


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MMsINC code: MMs02792459

Type: Ionized
Formula: C₁₇H₁₇O₂-

SMILES:

O=C([O-])CCc1ccc(cc1)-c1ccc(cc1)CC

InChI:

InChI=1/C17H18O2/c1-2-13-3-8-15(9-4-13)16-10-5-14(6-11-16)7-12-17(18)19/h3-6,8-11H,2,7,12H2,1H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8311 kcal/mol

Physical Properties
Molecular Weight: 253.321 g/mol	logS: -4.97364	SlogP: 2.59844	Reactive groups: 0

Topological Properties
Globularity: 0.0477253	Sterimol/B1: 2.41597	Sterimol/B2: 3.44269	Sterimol/B3: 3.80582
Sterimol/B4: 4.29452	Sterimol/L: 17.7676

Surface and Volume Properties
Accessible surface: 520.395	Positive charged surface: 296.903	Negative charged surface: 219.003	Volume: 264.375
Hydrophobic surface: 402.618	Hydrophilic surface: 117.777

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02792458
PUBCHEM-ZINC01259779