MMsINC Database Search


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MMsINC code: MMs02626434

Type: Neutral
Formula: C₁₈H₁₁NO₄

SMILES:

Oc1cc(cc2c1c1c(nc2)C(=O)c2c(cccc2O)C1=O)C

InChI:

InChI=1/C18H11NO4/c1-8-5-9-7-19-16-15(13(9)12(21)6-8)17(22)10-3-2-4-11(20)14(10)18(16)23/h2-7,20-21H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.987 kcal/mol

Physical Properties
Molecular Weight: 305.289 g/mol	logS: -4.40768	SlogP: 2.72982	Reactive groups: 0

Topological Properties
Globularity: 0.0184586	Sterimol/B1: 2.26946	Sterimol/B2: 3.24553	Sterimol/B3: 3.94211
Sterimol/B4: 5.1686	Sterimol/L: 15.3143

Surface and Volume Properties
Accessible surface: 498.851	Positive charged surface: 301.075	Negative charged surface: 188.42	Volume: 268.875
Hydrophobic surface: 340.572	Hydrophilic surface: 158.279

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.