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MMsINC code: MMs02826014

Type: Neutral
Formula: C₁₃H₂₁NO₃

SMILES:

Oc1cc(ccc1O)C(O)CNCCCCC

InChI:

InChI=1/C13H21NO3/c1-2-3-4-7-14-9-13(17)10-5-6-11(15)12(16)8-10/h5-6,8,13-17H,2-4,7,9H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1732 kcal/mol

Physical Properties
Molecular Weight: 239.315 g/mol	logS: -1.75836	SlogP: 2.0065	Reactive groups: 0

Topological Properties
Globularity: 0.0531128	Sterimol/B1: 2.56744	Sterimol/B2: 3.82937	Sterimol/B3: 4.20609
Sterimol/B4: 4.29156	Sterimol/L: 17.7242

Surface and Volume Properties
Accessible surface: 517.405	Positive charged surface: 375.741	Negative charged surface: 141.664	Volume: 246.625
Hydrophobic surface: 340.193	Hydrophilic surface: 177.212

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02826015
PUBCHEM-ZINC01851763