MMsINC Database Search


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MMsINC code: MMs03030699

Type: Neutral
Formula: C₁₄H₂₁NO₃

SMILES:

O1c2c(OCC1)cccc2OCCNCC(C)C

InChI:

InChI=1/C14H21NO3/c1-11(2)10-15-6-7-16-12-4-3-5-13-14(12)18-9-8-17-13/h3-5,11,15H,6-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.824 kcal/mol

Physical Properties
Molecular Weight: 251.326 g/mol	logS: -2.18255	SlogP: 2.0822	Reactive groups: 0

Topological Properties
Globularity: 0.0540778	Sterimol/B1: 2.85266	Sterimol/B2: 3.63975	Sterimol/B3: 4.17529
Sterimol/B4: 5.35783	Sterimol/L: 14.8061

Surface and Volume Properties
Accessible surface: 525.951	Positive charged surface: 414.347	Negative charged surface: 111.604	Volume: 257.625
Hydrophobic surface: 452.578	Hydrophilic surface: 73.373

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs03030700
PUBCHEM-ZINC03639142