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MMsINC code: MMs01681233

Type: Neutral
Formula: C₂₀H₂₈NO₃-

SMILES:

O=C(Nc1ccc(cc1)C(C)(C)C)CC1(CCCCC1)CC(=O)[O-]

InChI:

InChI=1/C20H29NO3/c1-19(2,3)15-7-9-16(10-8-15)21-17(22)13-20(14-18(23)24)11-5-4-6-12-20/h7-10H,4-6,11-14H2,1-3H3,(H,21,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8731 kcal/mol

Physical Properties
Molecular Weight: 330.448 g/mol	logS: -6.30251	SlogP: 3.4032	Reactive groups: 0

Topological Properties
Globularity: 0.0535384	Sterimol/B1: 2.33429	Sterimol/B2: 4.61169	Sterimol/B3: 4.94506
Sterimol/B4: 5.07507	Sterimol/L: 16.9646

Surface and Volume Properties
Accessible surface: 586.752	Positive charged surface: 390.15	Negative charged surface: 196.602	Volume: 342
Hydrophobic surface: 450.193	Hydrophilic surface: 136.559

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

MMs01681234
ENAMINE-ZINC06590104