MMsINC Database Search


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MMsINC code: MMs00092052

Type: Neutral
Formula: C₁₉H₁₇NO₅

SMILES:

O1C(Cc2c(cccc2)C1=O)C(=O)Nc1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C19H17NO5/c1-2-24-18(22)12-7-9-14(10-8-12)20-17(21)16-11-13-5-3-4-6-15(13)19(23)25-16/h3-10,16H,2,11H2,1H3,(H,20,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3212 kcal/mol

Physical Properties
Molecular Weight: 339.347 g/mol	logS: -4.65585	SlogP: 2.58347	Reactive groups: 0

Topological Properties
Globularity: 0.0318401	Sterimol/B1: 2.81467	Sterimol/B2: 3.24869	Sterimol/B3: 4.0407
Sterimol/B4: 5.17197	Sterimol/L: 20.946

Surface and Volume Properties
Accessible surface: 596.716	Positive charged surface: 354.255	Negative charged surface: 242.461	Volume: 312.125
Hydrophobic surface: 436.568	Hydrophilic surface: 160.148

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.