MMsINC Database Search


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MMsINC code: MMs00625353

Type: Neutral
Formula: C₁₆H₂₁NO₄

SMILES:

O(CC(=O)NC1CCCCC1)c1ccccc1C(OC)=O

InChI:

InChI=1/C16H21NO4/c1-20-16(19)13-9-5-6-10-14(13)21-11-15(18)17-12-7-3-2-4-8-12/h5-6,9-10,12H,2-4,7-8,11H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.19 kcal/mol

Physical Properties
Molecular Weight: 291.347 g/mol	logS: -3.4607	SlogP: 2.3009	Reactive groups: 0

Topological Properties
Globularity: 0.0362817	Sterimol/B1: 1.969	Sterimol/B2: 3.09345	Sterimol/B3: 3.69004
Sterimol/B4: 8.95714	Sterimol/L: 16.1396

Surface and Volume Properties
Accessible surface: 564.662	Positive charged surface: 425.195	Negative charged surface: 139.467	Volume: 286.375
Hydrophobic surface: 486.756	Hydrophilic surface: 77.906

Pharmacophoric Properties
Hydrogen bond donors: 1	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.