MMsINC Database Search


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MMsINC code: MMs02813754

Type: Neutral
Formula: C₉H₁₇NO₃

SMILES:

OC(=O)CCCCCC(=O)C(N)C

InChI:

InChI=1/C9H17NO3/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7H,2-6,10H2,1H3,(H,12,13)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.1739 kcal/mol

Physical Properties
Molecular Weight: 187.239 g/mol	logS: -0.6189	SlogP: 0.9378	Reactive groups: 1

Topological Properties
Globularity: 0.0433155	Sterimol/B1: 2.30989	Sterimol/B2: 2.52906	Sterimol/B3: 3.56571
Sterimol/B4: 4.40325	Sterimol/L: 15.3054

Surface and Volume Properties
Accessible surface: 434.053	Positive charged surface: 312.275	Negative charged surface: 121.778	Volume: 190.25
Hydrophobic surface: 225.822	Hydrophilic surface: 208.231

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: no related molecules available.