MMsINC Database Search


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MMsINC code: MMs02219766

Type: Neutral
Formula: C₁₅H₁₄O

SMILES:

O(CC=C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C15H14O/c1-2-12-16-15-10-8-14(9-11-15)13-6-4-3-5-7-13/h2-11H,1,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1267 kcal/mol

Physical Properties
Molecular Weight: 210.276 g/mol	logS: -4.35787	SlogP: 3.9184	Reactive groups: 0

Topological Properties
Globularity: 0.0101544	Sterimol/B1: 2.11558	Sterimol/B2: 3.11222	Sterimol/B3: 3.53178
Sterimol/B4: 4.705	Sterimol/L: 16.5102

Surface and Volume Properties
Accessible surface: 451.475	Positive charged surface: 237.212	Negative charged surface: 204.074	Volume: 225.25
Hydrophobic surface: 383.73	Hydrophilic surface: 67.745

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.