MMsINC Database Search


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MMsINC code: MMs02281982

Type: Neutral
Formula: C₁₆H₁₈O₃

SMILES:

O1c2cc(O)c(cc2C2=C(CCCC2)C1=O)CCC

InChI:

InChI=1/C16H18O3/c1-2-5-10-8-13-11-6-3-4-7-12(11)16(18)19-15(13)9-14(10)17/h8-9,17H,2-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0467 kcal/mol

Physical Properties
Molecular Weight: 258.317 g/mol	logS: -4.87571	SlogP: 3.59127	Reactive groups: 0

Topological Properties
Globularity: 0.0447883	Sterimol/B1: 2.59757	Sterimol/B2: 2.95193	Sterimol/B3: 3.4029
Sterimol/B4: 6.66419	Sterimol/L: 14.0121

Surface and Volume Properties
Accessible surface: 475.78	Positive charged surface: 321.301	Negative charged surface: 154.479	Volume: 254.375
Hydrophobic surface: 357.663	Hydrophilic surface: 118.117

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.