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MMsINC code: MMs02165599

Type: Ionized
Formula: C₂₂H₂₆NO₃-

SMILES:

O=C(Nc1cc(C)c(cc1)C)c1c(cc(cc1C)C)CC(C(=O)[O-])(C)C

InChI:

InChI=1/C22H27NO3/c1-13-9-16(4)19(17(10-13)12-22(5,6)21(25)26)20(24)23-18-8-7-14(2)15(3)11-18/h7-11H,12H2,1-6H3,(H,23,24)(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5618 kcal/mol

Physical Properties
Molecular Weight: 352.454 g/mol	logS: -5.82733	SlogP: 3.49115	Reactive groups: 0

Topological Properties
Globularity: 0.143592	Sterimol/B1: 3.57534	Sterimol/B2: 4.99241	Sterimol/B3: 5.91935
Sterimol/B4: 6.03945	Sterimol/L: 15.9933

Surface and Volume Properties
Accessible surface: 630.615	Positive charged surface: 366.6	Negative charged surface: 264.015	Volume: 366.25
Hydrophobic surface: 514.304	Hydrophilic surface: 116.311

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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Parent related molecule:

MMs02165598
MAYBRIDGE-ZINC04322526