MMsINC Database Search


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MMsINC code: MMs03067200

Type: Ionized
Formula: C₁₉H₁₈NO₃-

SMILES:

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

InChI:

InChI=1/C19H19NO3/c1-11-7-12(2)18-15(8-11)16(10-17(21)22)19(20-18)13-5-4-6-14(9-13)23-3/h4-9,20H,10H2,1-3H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.852 kcal/mol

Physical Properties
Molecular Weight: 308.357 g/mol	logS: -5.04605	SlogP: 2.75271	Reactive groups: 0

Topological Properties
Globularity: 0.0475489	Sterimol/B1: 2.59952	Sterimol/B2: 3.69288	Sterimol/B3: 5.50278
Sterimol/B4: 5.76166	Sterimol/L: 15.9475

Surface and Volume Properties
Accessible surface: 560.156	Positive charged surface: 336.378	Negative charged surface: 219.158	Volume: 307.875
Hydrophobic surface: 460.61	Hydrophilic surface: 99.546

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:

MMs03067199
PUBCHEM-ZINC03742241