MMsINC Database Search


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MMsINC code: MMs03147279

Type: Neutral
Formula: C₁₈H₁₃NO₄

SMILES:

Oc1cc(cc2c1C1=C(C2N)C(=O)c2c(cccc2O)C1=O)C

InChI:

InChI=1/C18H13NO4/c1-7-5-9-12(11(21)6-7)14-15(16(9)19)18(23)13-8(17(14)22)3-2-4-10(13)20/h2-6,16,20-21H,19H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.71 kcal/mol

Physical Properties
Molecular Weight: 307.305 g/mol	logS: -4.00022	SlogP: 2.34792	Reactive groups: 1

Topological Properties
Globularity: 0.0237399	Sterimol/B1: 2.79442	Sterimol/B2: 2.94014	Sterimol/B3: 4.6403
Sterimol/B4: 4.74421	Sterimol/L: 15.2695

Surface and Volume Properties
Accessible surface: 499.313	Positive charged surface: 304.59	Negative charged surface: 194.723	Volume: 273.25
Hydrophobic surface: 315.806	Hydrophilic surface: 183.507

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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.