MMsINC Database Search


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MMsINC code: MMs01245290

Type: Neutral
Formula: C₁₈H₁₅NO₄

SMILES:

O1C(Cc2c(cccc2)C1=O)C(=O)Nc1cc(ccc1)C(=O)C

InChI:

InChI=1/C18H15NO4/c1-11(20)12-6-4-7-14(9-12)19-17(21)16-10-13-5-2-3-8-15(13)18(22)23-16/h2-9,16H,10H2,1H3,(H,19,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1061 kcal/mol

Physical Properties
Molecular Weight: 309.321 g/mol	logS: -4.25918	SlogP: 2.60937	Reactive groups: 0

Topological Properties
Globularity: 0.0117797	Sterimol/B1: 2.56402	Sterimol/B2: 3.12477	Sterimol/B3: 3.71185
Sterimol/B4: 5.92533	Sterimol/L: 17.5253

Surface and Volume Properties
Accessible surface: 545.148	Positive charged surface: 295.746	Negative charged surface: 249.402	Volume: 284.625
Hydrophobic surface: 406.337	Hydrophilic surface: 138.811

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.