MMsINC Database Search


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MMsINC code: MMs01492926

Type: Neutral
Formula: C₁₆H₂₁NO₅

SMILES:

Oc1cc(O)ccc1C(OCC(=O)NC1CCCCC1C)=O

InChI:

InChI=1/C16H21NO5/c1-10-4-2-3-5-13(10)17-15(20)9-22-16(21)12-7-6-11(18)8-14(12)19/h6-8,10,13,18-19H,2-5,9H2,1H3,(H,17,20)/t10-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6385 kcal/mol

Physical Properties
Molecular Weight: 307.346 g/mol	logS: -2.88819	SlogP: 1.9495	Reactive groups: 0

Topological Properties
Globularity: 0.0734804	Sterimol/B1: 2.16312	Sterimol/B2: 3.88101	Sterimol/B3: 4.53346
Sterimol/B4: 6.703	Sterimol/L: 17.0575

Surface and Volume Properties
Accessible surface: 561.831	Positive charged surface: 384.351	Negative charged surface: 177.48	Volume: 291.375
Hydrophobic surface: 383.052	Hydrophilic surface: 178.779

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.