MMsINC Database Search


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MMsINC code: MMs02512669

Type: Neutral
Formula: C₁₇H₁₄O₂

SMILES:

Oc1ccc(cc1)\C=C/1\CCc2c(cccc2)C\1=O

InChI:

InChI=1/C17H14O2/c18-15-9-5-12(6-10-15)11-14-8-7-13-3-1-2-4-16(13)17(14)19/h1-6,9-11,18H,7-8H2/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7409 kcal/mol

Physical Properties
Molecular Weight: 250.297 g/mol	logS: -3.99039	SlogP: 3.60467	Reactive groups: 1

Topological Properties
Globularity: 0.0439118	Sterimol/B1: 2.91828	Sterimol/B2: 3.07134	Sterimol/B3: 3.36685
Sterimol/B4: 5.23068	Sterimol/L: 15.2364

Surface and Volume Properties
Accessible surface: 475.827	Positive charged surface: 269.066	Negative charged surface: 206.761	Volume: 248.25
Hydrophobic surface: 389.03	Hydrophilic surface: 86.797

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.