MMsINC Database Search


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MMsINC code: MMs00424845

Type: Neutral
Formula: C₁₃H₁₅NO₂

SMILES:

OC(=O)CC(CC)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C13H15NO2/c1-2-9(7-13(15)16)11-8-14-12-6-4-3-5-10(11)12/h3-6,8-9,14H,2,7H2,1H3,(H,15,16)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.2822 kcal/mol

Physical Properties
Molecular Weight: 217.268 g/mol	logS: -2.61801	SlogP: 3.1362	Reactive groups: 0

Topological Properties
Globularity: 0.317784	Sterimol/B1: 2.3985	Sterimol/B2: 3.46368	Sterimol/B3: 4.93152
Sterimol/B4: 8.24663	Sterimol/L: 11.2521

Surface and Volume Properties
Accessible surface: 427.527	Positive charged surface: 272.601	Negative charged surface: 154.645	Volume: 216.5
Hydrophobic surface: 284.206	Hydrophilic surface: 143.321

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00424846
ASINEX-ZINC04992687