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MMsINC code: MMs03363342

Type: Ionized
Formula: C₂₀H₂₀NO₃-

SMILES:

O=C(N1CCC(=CC1)c1ccccc1)C1C2CC(C=C2)C1C(=O)[O-]

InChI:

InChI=1/C20H21NO3/c22-19(17-15-6-7-16(12-15)18(17)20(23)24)21-10-8-14(9-11-21)13-4-2-1-3-5-13/h1-8,15-18H,9-12H2,(H,23,24)/p-1/t15-,16+,17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4013 kcal/mol

Physical Properties
Molecular Weight: 322.384 g/mol	logS: -2.57212	SlogP: 1.4905	Reactive groups: 0

Topological Properties
Globularity: 0.0603226	Sterimol/B1: 3.03062	Sterimol/B2: 4.05398	Sterimol/B3: 4.4344
Sterimol/B4: 4.65925	Sterimol/L: 16.6359

Surface and Volume Properties
Accessible surface: 558.05	Positive charged surface: 339.234	Negative charged surface: 218.817	Volume: 315.375
Hydrophobic surface: 426.413	Hydrophilic surface: 131.637

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 4

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:

MMs03363341
PUBCHEM-ZINC05731391