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MMsINC code: MMs03385453

Type: Neutral
Formula: C₁₈H₁₆O₂

SMILES:

OC(=O)\C=C(\C=C/c1c2c3c(CCc3ccc2)cc1)/C

InChI:

InChI=1/C18H16O2/c1-12(11-17(19)20)5-6-13-7-8-15-10-9-14-3-2-4-16(13)18(14)15/h2-8,11H,9-10H2,1H3,(H,19,20)/b6-5-,12-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.38 kcal/mol

Physical Properties
Molecular Weight: 264.324 g/mol	logS: -6.0469	SlogP: 3.98244	Reactive groups: 0

Topological Properties
Globularity: 0.108964	Sterimol/B1: 2.31124	Sterimol/B2: 4.51249	Sterimol/B3: 4.8144
Sterimol/B4: 5.305	Sterimol/L: 13.6159

Surface and Volume Properties
Accessible surface: 483.529	Positive charged surface: 291.294	Negative charged surface: 184.233	Volume: 265.75
Hydrophobic surface: 395.522	Hydrophilic surface: 88.007

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03385454
PUBCHEM-ZINC05789071