MMsINC Database Search


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MMsINC code: MMs01474646

Type: Neutral
Formula: C₁₆H₂₁NO₅

SMILES:

O1c2c(OCC1C(OCC(=O)NCCC(C)C)=O)cccc2

InChI:

InChI=1/C16H21NO5/c1-11(2)7-8-17-15(18)10-21-16(19)14-9-20-12-5-3-4-6-13(12)22-14/h3-6,11,14H,7-10H2,1-2H3,(H,17,18)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2683 kcal/mol

Physical Properties
Molecular Weight: 307.346 g/mol	logS: -3.77464	SlogP: 1.5319	Reactive groups: 0

Topological Properties
Globularity: 0.0206682	Sterimol/B1: 2.10039	Sterimol/B2: 3.07011	Sterimol/B3: 4.49731
Sterimol/B4: 4.63851	Sterimol/L: 20.7671

Surface and Volume Properties
Accessible surface: 595.45	Positive charged surface: 405.473	Negative charged surface: 189.977	Volume: 294
Hydrophobic surface: 445.051	Hydrophilic surface: 150.399

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.