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MMsINC code: MMs01671293

Type: Neutral
Formula: C₁₈H₂₄NO₃-

SMILES:

O=C(Nc1ccc(cc1C)C)CC1(CCCCC1)CC(=O)[O-]

InChI:

InChI=1/C18H25NO3/c1-13-6-7-15(14(2)10-13)19-16(20)11-18(12-17(21)22)8-4-3-5-9-18/h6-7,10H,3-5,8-9,11-12H2,1-2H3,(H,19,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6042 kcal/mol

Physical Properties
Molecular Weight: 302.394 g/mol	logS: -4.91732	SlogP: 2.72254	Reactive groups: 0

Topological Properties
Globularity: 0.060533	Sterimol/B1: 3.22911	Sterimol/B2: 3.28693	Sterimol/B3: 3.64446
Sterimol/B4: 6.51972	Sterimol/L: 15.6789

Surface and Volume Properties
Accessible surface: 529.46	Positive charged surface: 346.681	Negative charged surface: 182.779	Volume: 311
Hydrophobic surface: 451.415	Hydrophilic surface: 78.045

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

MMs01671294
ENAMINE-ZINC06550731