MMsINC Database Search


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MMsINC code: MMs00497206

Type: Neutral
Formula: C₁₅H₁₅NO₃

SMILES:

O=C1CCCc2c1[nH]c1c2cc(cc1)C(OCC)=O

InChI:

InChI=1/C15H15NO3/c1-2-19-15(18)9-6-7-12-11(8-9)10-4-3-5-13(17)14(10)16-12/h6-8,16H,2-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0491 kcal/mol

Physical Properties
Molecular Weight: 257.289 g/mol	logS: -3.10911	SlogP: 2.86357	Reactive groups: 0

Topological Properties
Globularity: 0.0172865	Sterimol/B1: 2.90016	Sterimol/B2: 2.9715	Sterimol/B3: 3.88605
Sterimol/B4: 4.78297	Sterimol/L: 16.3895

Surface and Volume Properties
Accessible surface: 489.224	Positive charged surface: 315.072	Negative charged surface: 168.456	Volume: 246.75
Hydrophobic surface: 353.819	Hydrophilic surface: 135.405

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.