MMsINC Database Search


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MMsINC code: MMs03072949

Type: Ionized
Formula: C₂₀H₂₀NO₃-

SMILES:

O(CC)c1ccc(cc1)-c1[nH]c2c(cc(cc2)CC)c1CC(=O)[O-]

InChI:

InChI=1/C20H21NO3/c1-3-13-5-10-18-16(11-13)17(12-19(22)23)20(21-18)14-6-8-15(9-7-14)24-4-2/h5-11,21H,3-4,12H2,1-2H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.54 kcal/mol

Physical Properties
Molecular Weight: 322.384 g/mol	logS: -5.72801	SlogP: 3.08834	Reactive groups: 0

Topological Properties
Globularity: 0.0416258	Sterimol/B1: 3.35589	Sterimol/B2: 3.80642	Sterimol/B3: 4.96274
Sterimol/B4: 5.15668	Sterimol/L: 19.2855

Surface and Volume Properties
Accessible surface: 603.684	Positive charged surface: 365.96	Negative charged surface: 233.422	Volume: 325.375
Hydrophobic surface: 455.624	Hydrophilic surface: 148.06

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:

MMs03072948
PUBCHEM-ZINC03759813