MMsINC Database Search


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MMsINC code: MMs02448494

Type: Neutral
Formula: C₁₈H₁₄NO₄-

SMILES:

Oc1cc2c(cc1O)-c1c(N(C)[CH-]2)c2cc(O)c(O)cc2cc1

InChI:

InChI=1/C18H14NO4/c1-19-8-10-5-15(21)16(22)6-12(10)11-3-2-9-4-14(20)17(23)7-13(9)18(11)19/h2-8,20-23H,1H3/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.026 kcal/mol

Physical Properties
Molecular Weight: 308.313 g/mol	logS: -4.27269	SlogP: 3.28889	Reactive groups: 0

Topological Properties
Globularity: 0.0235887	Sterimol/B1: 2.11773	Sterimol/B2: 2.19567	Sterimol/B3: 3.69032
Sterimol/B4: 7.59532	Sterimol/L: 15.319

Surface and Volume Properties
Accessible surface: 511.347	Positive charged surface: 294.687	Negative charged surface: 198.246	Volume: 278.75
Hydrophobic surface: 306.339	Hydrophilic surface: 205.008

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 1	Basic groups: 0
Chiral centers: 1

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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Ions/Tautomers related molecules: no related molecules available.