MMsINC Database Search


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MMsINC code: MMs03576353

Type: Neutral
Formula: C₁₈H₁₆O₂

SMILES:

Oc1ccc(cc1C(=O)\C=C/C=C/c1ccccc1)C

InChI:

InChI=1/C18H16O2/c1-14-11-12-18(20)16(13-14)17(19)10-6-5-9-15-7-3-2-4-8-15/h2-13,20H,1H3/b9-5+,10-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.276 kcal/mol

Physical Properties
Molecular Weight: 264.324 g/mol	logS: -5.2082	SlogP: 4.15292	Reactive groups: 1

Topological Properties
Globularity: 0.00964895	Sterimol/B1: 2.55418	Sterimol/B2: 3.04897	Sterimol/B3: 3.44254
Sterimol/B4: 5.77714	Sterimol/L: 17.1232

Surface and Volume Properties
Accessible surface: 533.547	Positive charged surface: 288.072	Negative charged surface: 245.474	Volume: 271.5
Hydrophobic surface: 475.18	Hydrophilic surface: 58.367

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.