MMsINC Database Search


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MMsINC code: MMs01584756

Type: Neutral
Formula: C₁₉H₁₇NO₅

SMILES:

o1cccc1CNC(=O)C(OC(=O)c1cc2c(cc1O)cccc2)C

InChI:

InChI=1/C19H17NO5/c1-12(18(22)20-11-15-7-4-8-24-15)25-19(23)16-9-13-5-2-3-6-14(13)10-17(16)21/h2-10,12,21H,11H2,1H3,(H,20,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4074 kcal/mol

Physical Properties
Molecular Weight: 339.347 g/mol	logS: -5.30179	SlogP: 3.2665	Reactive groups: 0

Topological Properties
Globularity: 0.0360123	Sterimol/B1: 2.11496	Sterimol/B2: 3.8832	Sterimol/B3: 5.28178
Sterimol/B4: 5.98715	Sterimol/L: 19.7136

Surface and Volume Properties
Accessible surface: 621.438	Positive charged surface: 335.67	Negative charged surface: 272.794	Volume: 316.125
Hydrophobic surface: 471.685	Hydrophilic surface: 149.753

Pharmacophoric Properties
Hydrogen bond donors: 2	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.