MMsINC Database Search


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MMsINC code: MMs01473156

Type: Neutral
Formula: C₂₀H₁₇NO₄

SMILES:

Oc1cc(ccc1C(OCC(=O)Nc1cc2c(cc1)cccc2)=O)C

InChI:

InChI=1/C20H17NO4/c1-13-6-9-17(18(22)10-13)20(24)25-12-19(23)21-16-8-7-14-4-2-3-5-15(14)11-16/h2-11,22H,12H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.944 kcal/mol

Physical Properties
Molecular Weight: 335.359 g/mol	logS: -5.75289	SlogP: 3.64932	Reactive groups: 0

Topological Properties
Globularity: 0.0135658	Sterimol/B1: 2.41612	Sterimol/B2: 2.9999	Sterimol/B3: 3.21009
Sterimol/B4: 6.59242	Sterimol/L: 19.1176

Surface and Volume Properties
Accessible surface: 610.353	Positive charged surface: 354.77	Negative charged surface: 245.08	Volume: 316.75
Hydrophobic surface: 488.461	Hydrophilic surface: 121.892

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.