MMsINC Database Search


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MMsINC code: MMs02262377

Type: Neutral
Formula: C₁₅H₁₁NO₅

SMILES:

Oc1cc2c(cc1)C(=O)C(=O)C=C2C(C#N)C(OCC)=O

InChI:

InChI=1/C15H11NO5/c1-2-21-15(20)12(7-16)11-6-13(18)14(19)9-4-3-8(17)5-10(9)11/h3-6,12,17H,2H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8199 kcal/mol

Physical Properties
Molecular Weight: 285.255 g/mol	logS: -3.16623	SlogP: 1.24388	Reactive groups: 1

Topological Properties
Globularity: 0.108822	Sterimol/B1: 2.88676	Sterimol/B2: 5.15924	Sterimol/B3: 5.50003
Sterimol/B4: 5.54148	Sterimol/L: 13.5706

Surface and Volume Properties
Accessible surface: 493.009	Positive charged surface: 267.542	Negative charged surface: 225.467	Volume: 251.25
Hydrophobic surface: 240.732	Hydrophilic surface: 252.277

Pharmacophoric Properties
Hydrogen bond donors: 1	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.