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MMsINC code: MMs02121575

Type: Neutral
Formula: C₁₆H₂₁NO₃

SMILES:

O=C1N(CCCC)C(C(CC1)C(O)=O)c1ccccc1

InChI:

InChI=1/C16H21NO3/c1-2-3-11-17-14(18)10-9-13(16(19)20)15(17)12-7-5-4-6-8-12/h4-8,13,15H,2-3,9-11H2,1H3,(H,19,20)/t13-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.503 kcal/mol

Physical Properties
Molecular Weight: 275.348 g/mol	logS: -2.45407	SlogP: 2.9465	Reactive groups: 0

Topological Properties
Globularity: 0.114989	Sterimol/B1: 2.76665	Sterimol/B2: 3.88447	Sterimol/B3: 4.94578
Sterimol/B4: 6.90261	Sterimol/L: 13.2642

Surface and Volume Properties
Accessible surface: 484.514	Positive charged surface: 307.911	Negative charged surface: 176.603	Volume: 269.125
Hydrophobic surface: 368.995	Hydrophilic surface: 115.519

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02121576
KEYORGANICS-ZINC04085406