MMsINC Database Search


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MMsINC code: MMs02402002

Type: Ionized
Formula: C₁₄H₁₅O₂-

SMILES:

O=C([O-])C1C2CC(CC2)C1c1ccccc1

InChI:

InChI=1/C14H16O2/c15-14(16)13-11-7-6-10(8-11)12(13)9-4-2-1-3-5-9/h1-5,10-13H,6-8H2,(H,15,16)/p-1/t10-,11+,12+,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2427 kcal/mol

Physical Properties
Molecular Weight: 215.272 g/mol	logS: -3.61669	SlogP: 1.5662	Reactive groups: 0

Topological Properties
Globularity: 0.236543	Sterimol/B1: 3.50452	Sterimol/B2: 3.63225	Sterimol/B3: 3.88078
Sterimol/B4: 5.023	Sterimol/L: 12.1293

Surface and Volume Properties
Accessible surface: 416.244	Positive charged surface: 240.951	Negative charged surface: 175.293	Volume: 217.375
Hydrophobic surface: 339.465	Hydrophilic surface: 76.779

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 4

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:

MMs02402001
NCID-ZINC04769260