MMsINC Database Search


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MMsINC code: MMs02379692

Type: Ionized
Formula: C₂₀H₁₇O₂-

SMILES:

O=C([O-])CC1CCCc2c1cc1c(c3c(cc1)cccc3)c2

InChI:

InChI=1/C20H18O2/c21-20(22)12-15-6-3-5-14-11-19-16(10-18(14)15)9-8-13-4-1-2-7-17(13)19/h1-2,4,7-11,15H,3,5-6,12H2,(H,21,22)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6387 kcal/mol

Physical Properties
Molecular Weight: 289.354 g/mol	logS: -6.7162	SlogP: 3.55287	Reactive groups: 0

Topological Properties
Globularity: 0.0314661	Sterimol/B1: 3.05308	Sterimol/B2: 3.34123	Sterimol/B3: 4.33558
Sterimol/B4: 5.06785	Sterimol/L: 15.7573

Surface and Volume Properties
Accessible surface: 519.08	Positive charged surface: 274.309	Negative charged surface: 222.56	Volume: 288.75
Hydrophobic surface: 428.627	Hydrophilic surface: 90.453

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:

MMs02379691
NCID-ZINC02045425