MMsINC Database Search


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MMsINC code: MMs02224100

Type: Neutral
Formula: C₁₅H₁₄O

SMILES:

Oc1ccc(cc1CC=C)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.092 kcal/mol

Physical Properties
Molecular Weight: 210.276 g/mol	logS: -4.60747	SlogP: 3.78767	Reactive groups: 0

Topological Properties
Globularity: 0.0347738	Sterimol/B1: 2.41849	Sterimol/B2: 3.18913	Sterimol/B3: 3.59613
Sterimol/B4: 5.93176	Sterimol/L: 14.0572

Surface and Volume Properties
Accessible surface: 437.865	Positive charged surface: 239.831	Negative charged surface: 187.22	Volume: 225.5
Hydrophobic surface: 360.425	Hydrophilic surface: 77.44

Pharmacophoric Properties
Hydrogen bond donors: 1	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.