MMsINC Database Search


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MMsINC code: MMs03018790

Type: Ionized
Formula: C₁₈H₁₅O₂-

SMILES:

O=C([O-])CC=C1c2c(CCc3c1cccc3)cccc2

InChI:

InChI=1/C18H16O2/c19-18(20)12-11-17-15-7-3-1-5-13(15)9-10-14-6-2-4-8-16(14)17/h1-8,11H,9-10,12H2,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0426 kcal/mol

Physical Properties
Molecular Weight: 263.316 g/mol	logS: -4.62576	SlogP: 2.17413	Reactive groups: 0

Topological Properties
Globularity: 0.316233	Sterimol/B1: 3.28255	Sterimol/B2: 4.46456	Sterimol/B3: 5.15733
Sterimol/B4: 6.84074	Sterimol/L: 12.1411

Surface and Volume Properties
Accessible surface: 486.499	Positive charged surface: 265.364	Negative charged surface: 221.135	Volume: 267.375
Hydrophobic surface: 393.789	Hydrophilic surface: 92.71

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

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Parent related molecule:

MMs03018789
PUBCHEM-ZINC03600648