MMsINC Database Search


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MMsINC code: MMs01001175

Type: Ionized
Formula: C₁₉H₁₈NO₃-

SMILES:

O(CCn1cc(c2c1cccc2)C(=O)[O-])c1cc(C)c(cc1)C

InChI:

InChI=1/C19H19NO3/c1-13-7-8-15(11-14(13)2)23-10-9-20-12-17(19(21)22)16-5-3-4-6-18(16)20/h3-8,11-12H,9-10H2,1-2H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4284 kcal/mol

Physical Properties
Molecular Weight: 308.357 g/mol	logS: -4.5912	SlogP: 2.96704	Reactive groups: 0

Topological Properties
Globularity: 0.0812256	Sterimol/B1: 2.62457	Sterimol/B2: 4.62758	Sterimol/B3: 5.37842
Sterimol/B4: 5.87416	Sterimol/L: 16.5077

Surface and Volume Properties
Accessible surface: 572.928	Positive charged surface: 313.632	Negative charged surface: 254.658	Volume: 307.5
Hydrophobic surface: 463.495	Hydrophilic surface: 109.433

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01001174
CHEMDIV-ZINC06721552