MMsINC Database Search


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MMsINC code: MMs03941832

Type: Neutral
Formula: C₁₆H₂₁NO₄

SMILES:

Oc1ccc(NC(=O)CCC2CCCC2)cc1C(OC)=O

InChI:

InChI=1/C16H21NO4/c1-21-16(20)13-10-12(7-8-14(13)18)17-15(19)9-6-11-4-2-3-5-11/h7-8,10-11,18H,2-6,9H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8951 kcal/mol

Physical Properties
Molecular Weight: 291.347 g/mol	logS: -4.28994	SlogP: 3.0877	Reactive groups: 0

Topological Properties
Globularity: 0.0289673	Sterimol/B1: 2.27854	Sterimol/B2: 3.11039	Sterimol/B3: 3.40657
Sterimol/B4: 8.68773	Sterimol/L: 16.1004

Surface and Volume Properties
Accessible surface: 566.322	Positive charged surface: 426.16	Negative charged surface: 140.161	Volume: 285.75
Hydrophobic surface: 446.755	Hydrophilic surface: 119.567

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

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.