MMsINC Database Search


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MMsINC code: MMs00795590

Type: Neutral
Formula: C₁₅H₁₆O₃

SMILES:

O(CC)c1ccc2c(cc(OCC)cc2)c1C=O

InChI:

InChI=1/C15H16O3/c1-3-17-12-7-5-11-6-8-15(18-4-2)14(10-16)13(11)9-12/h5-10H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0326 kcal/mol

Physical Properties
Molecular Weight: 244.29 g/mol	logS: -4.02405	SlogP: 3.4497	Reactive groups: 1

Topological Properties
Globularity: 0.0116789	Sterimol/B1: 2.37513	Sterimol/B2: 2.37639	Sterimol/B3: 3.60777
Sterimol/B4: 5.50401	Sterimol/L: 16.8379

Surface and Volume Properties
Accessible surface: 487.427	Positive charged surface: 320.946	Negative charged surface: 155.41	Volume: 246.5
Hydrophobic surface: 377.949	Hydrophilic surface: 109.478

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.