MMsINC Database Search


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MMsINC code: MMs01245289

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9097 kcal/mol

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

Topological Properties
Globularity: 0.0671414	Sterimol/B1: 2.63067	Sterimol/B2: 3.17903	Sterimol/B3: 5.16358
Sterimol/B4: 6.20298	Sterimol/L: 17.0076

Surface and Volume Properties
Accessible surface: 549.571	Positive charged surface: 296.518	Negative charged surface: 253.054	Volume: 286.375
Hydrophobic surface: 409.898	Hydrophilic surface: 139.673

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.