MMsINC Database Search


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MMsINC code: MMs02353120

Type: Neutral
Formula: C₁₅H₁₄O₂

SMILES:

Oc1ccc(cc1)CCC(=O)c1ccccc1

InChI:

InChI=1/C15H14O2/c16-14-9-6-12(7-10-14)8-11-15(17)13-4-2-1-3-5-13/h1-7,9-10,16H,8,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6769 kcal/mol

Physical Properties
Molecular Weight: 226.275 g/mol	logS: -3.03913	SlogP: 3.20767	Reactive groups: 0

Topological Properties
Globularity: 0.0638469	Sterimol/B1: 3.24091	Sterimol/B2: 3.62198	Sterimol/B3: 3.62224
Sterimol/B4: 5.13869	Sterimol/L: 15.5638

Surface and Volume Properties
Accessible surface: 470.984	Positive charged surface: 268.665	Negative charged surface: 202.319	Volume: 230.375
Hydrophobic surface: 387.122	Hydrophilic surface: 83.862

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.