MMsINC Database Search


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MMsINC code: MMs03067216

Type: Ionized
Formula: C₂₀H₂₀NO₃-

SMILES:

O(CC)c1cc(ccc1)-c1[nH]c2c(cc(cc2C)C)c1CC(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.888 kcal/mol

Physical Properties
Molecular Weight: 322.384 g/mol	logS: -5.37326	SlogP: 3.14281	Reactive groups: 0

Topological Properties
Globularity: 0.0605883	Sterimol/B1: 2.54175	Sterimol/B2: 4.54959	Sterimol/B3: 4.83201
Sterimol/B4: 6.08085	Sterimol/L: 17.4299

Surface and Volume Properties
Accessible surface: 594.222	Positive charged surface: 354.002	Negative charged surface: 236.133	Volume: 323.5
Hydrophobic surface: 476.997	Hydrophilic surface: 117.225

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

search links for this molecule:

Parent related molecule:

MMs03067215
PUBCHEM-ZINC03742259