MMsINC Database Search


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MMsINC code: MMs01282413

Type: Neutral
Formula: C₁₃H₂₁NO₄

SMILES:

O(C)c1ccc(cc1)COCC(O)CNCCO

InChI:

InChI=1/C13H21NO4/c1-17-13-4-2-11(3-5-13)9-18-10-12(16)8-14-6-7-15/h2-5,12,14-16H,6-10H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8041 kcal/mol

Physical Properties
Molecular Weight: 255.314 g/mol	logS: -0.91332	SlogP: 0.421	Reactive groups: 0

Topological Properties
Globularity: 0.045464	Sterimol/B1: 2.52278	Sterimol/B2: 3.55375	Sterimol/B3: 3.63932
Sterimol/B4: 5.45658	Sterimol/L: 18.7096

Surface and Volume Properties
Accessible surface: 552.976	Positive charged surface: 429.333	Negative charged surface: 123.643	Volume: 256.875
Hydrophobic surface: 419.824	Hydrophilic surface: 133.152

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs01282414
ENAMINE-ZINC02661363