MMsINC Database Search


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MMsINC code: MMs00541747

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0764 kcal/mol

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

Topological Properties
Globularity: 0.0688827	Sterimol/B1: 2.2065	Sterimol/B2: 3.0819	Sterimol/B3: 3.72361
Sterimol/B4: 6.57823	Sterimol/L: 15.0739

Surface and Volume Properties
Accessible surface: 522.806	Positive charged surface: 365.217	Negative charged surface: 157.589	Volume: 262.375
Hydrophobic surface: 372.187	Hydrophilic surface: 150.619

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.