MMsINC Database Search


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MMsINC code: MMs02178526

Type: Neutral
Formula: C₁₃H₁₅NO₃

SMILES:

O=C1Nc2cc(ccc2CC1)CCC(OC)=O

InChI:

InChI=1/C13H15NO3/c1-17-13(16)7-3-9-2-4-10-5-6-12(15)14-11(10)8-9/h2,4,8H,3,5-7H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.5576 kcal/mol

Physical Properties
Molecular Weight: 233.267 g/mol	logS: -1.97788	SlogP: 1.67684	Reactive groups: 1

Topological Properties
Globularity: 0.0384924	Sterimol/B1: 2.65997	Sterimol/B2: 3.4955	Sterimol/B3: 3.93417
Sterimol/B4: 4.64392	Sterimol/L: 15.6219

Surface and Volume Properties
Accessible surface: 462.732	Positive charged surface: 320.912	Negative charged surface: 141.819	Volume: 224
Hydrophobic surface: 344.267	Hydrophilic surface: 118.465

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.