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MMsINC code: MMs03176997

Type: Ionized
Formula: C₁₈H₂₀NO₃-

SMILES:

O=C1N2C3C(CC1)CCCC3(c1c2cccc1)CCC(=O)[O-]

InChI:

InChI=1/C18H21NO3/c20-15-8-7-12-4-3-10-18(11-9-16(21)22)13-5-1-2-6-14(13)19(15)17(12)18/h1-2,5-6,12,17H,3-4,7-11H2,(H,21,22)/p-1/t12-,17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2174 kcal/mol

Physical Properties
Molecular Weight: 298.362 g/mol	logS: -3.13041	SlogP: 1.7636	Reactive groups: 0

Topological Properties
Globularity: 0.447369	Sterimol/B1: 3.11051	Sterimol/B2: 4.06384	Sterimol/B3: 6.7387
Sterimol/B4: 7.106	Sterimol/L: 11.3028

Surface and Volume Properties
Accessible surface: 494.414	Positive charged surface: 307.153	Negative charged surface: 187.262	Volume: 287.625
Hydrophobic surface: 362.018	Hydrophilic surface: 132.396

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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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Parent related molecule:

MMs03176996
PUBCHEM-ZINC04831157