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CHEMDIV-ZINC03634338

MMsINC code: MMs00912411

Type: Ionized
Formula: C₂₁H₂₄NO₃-

SMILES:

O=C(N1CCC(CC1)Cc1ccccc1)C1C2CC(C=C2)C1C(=O)[O-]

InChI:

InChI=1/C21H25NO3/c23-20(18-16-6-7-17(13-16)19(18)21(24)25)22-10-8-15(9-11-22)12-14-4-2-1-3-5-14/h1-7,15-19H,8-13H2,(H,24,25)/p-1/t16-,17+,18-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2908 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 338.427 g/mol	logS: -3.02958	SlogP: 1.65587	Reactive groups: 0

Topological Properties
Globularity: 0.0834333	Sterimol/B1: 2.9147	Sterimol/B2: 3.77917	Sterimol/B3: 3.95434
Sterimol/B4: 6.56905	Sterimol/L: 16.0517

Surface and Volume Properties
Accessible surface: 584.739	Positive charged surface: 374.064	Negative charged surface: 210.675	Volume: 336.5
Hydrophobic surface: 464.004	Hydrophilic surface: 120.735

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:

MMs00912410
CHEMDIV-ZINC03634338