MMsINC Database Search


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MMsINC code: MMs03111639

Type: Neutral
Formula: C₁₄H₁₅NO₃

SMILES:

O(C(=O)CCc1c2c([nH]c1)cccc2)CC(=O)C

InChI:

InChI=1/C14H15NO3/c1-10(16)9-18-14(17)7-6-11-8-15-13-5-3-2-4-12(11)13/h2-5,8,15H,6-7,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2302 kcal/mol

Physical Properties
Molecular Weight: 245.278 g/mol	logS: -2.33861	SlogP: 2.23267	Reactive groups: 1

Topological Properties
Globularity: 0.0406096	Sterimol/B1: 3.26754	Sterimol/B2: 3.73439	Sterimol/B3: 4.18321
Sterimol/B4: 5.18061	Sterimol/L: 16.1448

Surface and Volume Properties
Accessible surface: 499.831	Positive charged surface: 304.609	Negative charged surface: 190.926	Volume: 240.375
Hydrophobic surface: 368.644	Hydrophilic surface: 131.187

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.