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MMsINC code: MMs03186469

Type: Neutral
Formula: C₁₇H₁₈O₃

SMILES:

O=C1C(CC=C(CC)CC)C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C17H18O3/c1-3-11(4-2)9-10-14-15(18)12-7-5-6-8-13(12)16(19)17(14)20/h5-9,14H,3-4,10H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4175 kcal/mol

Physical Properties
Molecular Weight: 270.328 g/mol	logS: -4.92766	SlogP: 3.3874	Reactive groups: 0

Topological Properties
Globularity: 0.0935193	Sterimol/B1: 2.33927	Sterimol/B2: 3.02769	Sterimol/B3: 5.29992
Sterimol/B4: 6.45899	Sterimol/L: 14.3581

Surface and Volume Properties
Accessible surface: 503.78	Positive charged surface: 274.306	Negative charged surface: 229.475	Volume: 271.5
Hydrophobic surface: 345.616	Hydrophilic surface: 158.164

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs03186470
PUBCHEM-ZINC04963505