MMsINC Database Search


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MMsINC code: MMs00883388

Type: Neutral
Formula: C₁₃H₂₁NO₃

SMILES:

OC(=O)C1N(CCC1)C(=O)C1CCC(CC1)C

InChI:

InChI=1/C13H21NO3/c1-9-4-6-10(7-5-9)12(15)14-8-2-3-11(14)13(16)17/h9-11H,2-8H2,1H3,(H,16,17)/t9-,10+,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4316 kcal/mol

Physical Properties
Molecular Weight: 239.315 g/mol	logS: -2.57508	SlogP: 1.8883	Reactive groups: 0

Topological Properties
Globularity: 0.181034	Sterimol/B1: 3.00798	Sterimol/B2: 3.7737	Sterimol/B3: 4.71543
Sterimol/B4: 5.43214	Sterimol/L: 12.0969

Surface and Volume Properties
Accessible surface: 435.739	Positive charged surface: 329.113	Negative charged surface: 106.625	Volume: 238.25
Hydrophobic surface: 325.696	Hydrophilic surface: 110.043

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00883389
CHEMDIV-ZINC02601574