MMsINC Database Search


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MMsINC code: MMs00911622

Type: Neutral
Formula: C₁₄H₂₁NO₄

SMILES:

O1C(C)C(O)C(O)C(O)C1NCCc1ccccc1

InChI:

InChI=1/C14H21NO4/c1-9-11(16)12(17)13(18)14(19-9)15-8-7-10-5-3-2-4-6-10/h2-6,9,11-18H,7-8H2,1H3/t9-,11+,12-,13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8899 kcal/mol

Physical Properties
Molecular Weight: 267.325 g/mol	logS: -1.07865	SlogP: -0.35383	Reactive groups: 0

Topological Properties
Globularity: 0.0732251	Sterimol/B1: 2.24248	Sterimol/B2: 3.58209	Sterimol/B3: 3.73207
Sterimol/B4: 7.34314	Sterimol/L: 14.785

Surface and Volume Properties
Accessible surface: 516.389	Positive charged surface: 354.758	Negative charged surface: 161.631	Volume: 261.125
Hydrophobic surface: 355.19	Hydrophilic surface: 161.199

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.