MMsINC Database Search


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MMsINC code: MMs00646268

Type: Neutral
Formula: C₂₀H₁₇NO₅

SMILES:

O(C(=O)CCN1C(=O)c2c(cccc2)C1=O)c1ccc(cc1C(=O)C)C

InChI:

InChI=1/C20H17NO5/c1-12-7-8-17(16(11-12)13(2)22)26-18(23)9-10-21-19(24)14-5-3-4-6-15(14)20(21)25/h3-8,11H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2803 kcal/mol

Physical Properties
Molecular Weight: 351.358 g/mol	logS: -4.74334	SlogP: 2.78932	Reactive groups: 0

Topological Properties
Globularity: 0.0189942	Sterimol/B1: 2.65052	Sterimol/B2: 3.25745	Sterimol/B3: 3.53213
Sterimol/B4: 6.06236	Sterimol/L: 18.9959

Surface and Volume Properties
Accessible surface: 607.374	Positive charged surface: 340.525	Negative charged surface: 266.85	Volume: 324
Hydrophobic surface: 477.616	Hydrophilic surface: 129.758

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.