MMsINC Database Search


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MMsINC code: MMs00645992

Type: Neutral
Formula: C₂₀H₁₇NO₅

SMILES:

O(C(=O)CCCN1C(=O)c2c(cccc2)C1=O)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C20H17NO5/c1-13(22)14-8-10-15(11-9-14)26-18(23)7-4-12-21-19(24)16-5-2-3-6-17(16)20(21)25/h2-3,5-6,8-11H,4,7,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9916 kcal/mol

Physical Properties
Molecular Weight: 351.358 g/mol	logS: -4.47119	SlogP: 2.871	Reactive groups: 0

Topological Properties
Globularity: 0.0576129	Sterimol/B1: 2.55748	Sterimol/B2: 3.30169	Sterimol/B3: 4.87506
Sterimol/B4: 5.69093	Sterimol/L: 19.7463

Surface and Volume Properties
Accessible surface: 625.921	Positive charged surface: 353.101	Negative charged surface: 272.82	Volume: 325.875
Hydrophobic surface: 475.255	Hydrophilic surface: 150.666

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.