MMsINC Database Search


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MMsINC code: MMs02380432

Type: Ionized
Formula: C₁₇H₁₅O₂-

SMILES:

O=C([O-])C1(CC1(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C17H16O2/c1-16(15(18)19)12-17(16,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11H,12H2,1H3,(H,18,19)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7649 kcal/mol

Physical Properties
Molecular Weight: 251.305 g/mol	logS: -3.50208	SlogP: 2.1326	Reactive groups: 0

Topological Properties
Globularity: 0.318931	Sterimol/B1: 2.53355	Sterimol/B2: 3.81253	Sterimol/B3: 3.88059
Sterimol/B4: 6.77683	Sterimol/L: 12.0089

Surface and Volume Properties
Accessible surface: 468.814	Positive charged surface: 244.271	Negative charged surface: 224.543	Volume: 259.625
Hydrophobic surface: 392.777	Hydrophilic surface: 76.037

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs02380431
NCID-ZINC03096026