MMsINC Database Search


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MMsINC code: MMs02962488

Type: Neutral
Formula: C₁₂H₂₅NO₃

SMILES:

O(CC(O)CN1CCCCC1)CCOCC

InChI:

InChI=1/C12H25NO3/c1-2-15-8-9-16-11-12(14)10-13-6-4-3-5-7-13/h12,14H,2-11H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8045 kcal/mol

Physical Properties
Molecular Weight: 231.336 g/mol	logS: -0.65253	SlogP: 0.8863	Reactive groups: 0

Topological Properties
Globularity: 0.0664147	Sterimol/B1: 2.14287	Sterimol/B2: 2.60197	Sterimol/B3: 4.44998
Sterimol/B4: 5.8944	Sterimol/L: 16.0217

Surface and Volume Properties
Accessible surface: 525.001	Positive charged surface: 447.88	Negative charged surface: 77.1216	Volume: 251
Hydrophobic surface: 448.959	Hydrophilic surface: 76.042

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02962489
PUBCHEM-ZINC02936288