MMsINC Database Search


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MMsINC code: MMs00581508

Type: Neutral
Formula: C₁₇H₂₁NO₅

SMILES:

O1N=C(CC1CC(C(=O)C)C(OCC)=O)c1ccc(OC)cc1

InChI:

InChI=1/C17H21NO5/c1-4-22-17(20)15(11(2)19)9-14-10-16(18-23-14)12-5-7-13(21-3)8-6-12/h5-8,14-15H,4,9-10H2,1-3H3/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6704 kcal/mol

Physical Properties
Molecular Weight: 319.357 g/mol	logS: -3.03082	SlogP: 2.3466	Reactive groups: 0

Topological Properties
Globularity: 0.0569748	Sterimol/B1: 2.51267	Sterimol/B2: 3.70186	Sterimol/B3: 3.82064
Sterimol/B4: 7.93522	Sterimol/L: 19.0057

Surface and Volume Properties
Accessible surface: 602.758	Positive charged surface: 400.458	Negative charged surface: 202.3	Volume: 307.625
Hydrophobic surface: 473.287	Hydrophilic surface: 129.471

Pharmacophoric Properties
Hydrogen bond donors: 0	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.