MMsINC Database Search


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MMsINC code: MMs03915423

Type: Ionized
Formula: C₁₉H₁₇O₂-

SMILES:

O=C([O-])\C=C\C1Cc2ccc(CCc3ccc1cc3)cc2

InChI:

InChI=1/C19H18O2/c20-19(21)12-11-18-13-16-5-3-14(4-6-16)1-2-15-7-9-17(18)10-8-15/h3-12,18H,1-2,13H2,(H,20,21)/p-1/b12-11+/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.868 kcal/mol

Physical Properties
Molecular Weight: 277.343 g/mol	logS: -5.35865	SlogP: 2.41751	Reactive groups: 0

Topological Properties
Globularity: 0.215167	Sterimol/B1: 2.097	Sterimol/B2: 3.99357	Sterimol/B3: 4.78571
Sterimol/B4: 6.18743	Sterimol/L: 14.3151

Surface and Volume Properties
Accessible surface: 475.003	Positive charged surface: 260.448	Negative charged surface: 214.554	Volume: 284
Hydrophobic surface: 363.751	Hydrophilic surface: 111.252

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

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Parent related molecule:

MMs03915422
SIAL-ZINC03136932