MMsINC Database Search


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MMsINC code: MMs03070650

Type: Ionized
Formula: C₂₀H₂₀NO₃-

SMILES:

O(CC)c1ccccc1-c1[nH]c2c(c1CC(=O)[O-])c(cc(c2)C)C

InChI:

InChI=1/C20H21NO3/c1-4-24-17-8-6-5-7-14(17)20-15(11-18(22)23)19-13(3)9-12(2)10-16(19)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)=69.1082 kcal/mol

Physical Properties
Molecular Weight: 322.384 g/mol	logS: -5.68671	SlogP: 3.14281	Reactive groups: 0

Topological Properties
Globularity: 0.163005	Sterimol/B1: 2.38522	Sterimol/B2: 2.57198	Sterimol/B3: 5.42414
Sterimol/B4: 9.48954	Sterimol/L: 14.657

Surface and Volume Properties
Accessible surface: 562.273	Positive charged surface: 329.095	Negative charged surface: 229.154	Volume: 322.25
Hydrophobic surface: 450.801	Hydrophilic surface: 111.472

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:

MMs03070649
PUBCHEM-ZINC03755071