MMsINC Database Search


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MMsINC code: MMs01591008

Type: Neutral
Formula: C₁₇H₁₆O₂

SMILES:

Oc1ccc(cc1)C(=O)\C=C\c1ccc(cc1)CC

InChI:

InChI=1/C17H16O2/c1-2-13-3-5-14(6-4-13)7-12-17(19)15-8-10-16(18)11-9-15/h3-12,18H,2H2,1H3/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6683 kcal/mol

Physical Properties
Molecular Weight: 252.313 g/mol	logS: -4.5907	SlogP: 3.85067	Reactive groups: 1

Topological Properties
Globularity: 0.0146274	Sterimol/B1: 2.04826	Sterimol/B2: 3.14158	Sterimol/B3: 3.44586
Sterimol/B4: 5.42082	Sterimol/L: 17.0068

Surface and Volume Properties
Accessible surface: 525.783	Positive charged surface: 285.188	Negative charged surface: 240.595	Volume: 262
Hydrophobic surface: 415.14	Hydrophilic surface: 110.643

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.