MMsINC Database Search


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MMsINC code: MMs02356381

Type: Neutral
Formula: C₁₅H₁₈O₂

SMILES:

OC(=O)\C(=C\1/CC(CCC/1)C)\c1ccccc1

InChI:

InChI=1/C15H18O2/c1-11-6-5-9-13(10-11)14(15(16)17)12-7-3-2-4-8-12/h2-4,7-8,11H,5-6,9-10H2,1H3,(H,16,17)/b14-13+/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.812 kcal/mol

Physical Properties
Molecular Weight: 230.307 g/mol	logS: -4.47974	SlogP: 3.7349	Reactive groups: 0

Topological Properties
Globularity: 0.169182	Sterimol/B1: 2.06587	Sterimol/B2: 3.44032	Sterimol/B3: 3.76715
Sterimol/B4: 8.53217	Sterimol/L: 11.9131

Surface and Volume Properties
Accessible surface: 459.497	Positive charged surface: 300.294	Negative charged surface: 159.204	Volume: 239.375
Hydrophobic surface: 357.469	Hydrophilic surface: 102.028

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02356382
NCID-ZINC01733991