MMsINC Database Search


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MMsINC code: MMs02178215

Type: Neutral
Formula: C₁₃H₁₅NO₃

SMILES:

O=C1Nc2c(cc(cc2)CCC(OC)=O)CC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.5249 kcal/mol

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

Topological Properties
Globularity: 0.0488475	Sterimol/B1: 2.43032	Sterimol/B2: 3.32344	Sterimol/B3: 3.75669
Sterimol/B4: 5.02934	Sterimol/L: 15.7545

Surface and Volume Properties
Accessible surface: 459.697	Positive charged surface: 317.648	Negative charged surface: 142.049	Volume: 224.5
Hydrophobic surface: 343.305	Hydrophilic surface: 116.392

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.