MMsINC Database Search


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MMsINC code: MMs02316304

Type: Neutral
Formula: C₁₆H₂₁NO₄

SMILES:

O(C)c1cc(ccc1)CCN1C(C)C(CCC1=O)C(O)=O

InChI:

InChI=1/C16H21NO4/c1-11-14(16(19)20)6-7-15(18)17(11)9-8-12-4-3-5-13(10-12)21-2/h3-5,10-11,14H,6-9H2,1-2H3,(H,19,20)/t11-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3414 kcal/mol

Physical Properties
Molecular Weight: 291.347 g/mol	logS: -1.84893	SlogP: 1.94937	Reactive groups: 0

Topological Properties
Globularity: 0.0440379	Sterimol/B1: 2.28273	Sterimol/B2: 3.29859	Sterimol/B3: 4.0615
Sterimol/B4: 5.80987	Sterimol/L: 15.9139

Surface and Volume Properties
Accessible surface: 525.298	Positive charged surface: 353.77	Negative charged surface: 171.528	Volume: 282.75
Hydrophobic surface: 383.859	Hydrophilic surface: 141.439

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02316305
NCID-ZINC01682643