MMsINC Database Search


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MMsINC code: MMs00113406

Type: Neutral
Formula: C₁₈H₁₆N₂O₅

SMILES:

OC1(c2c(N(CC(=O)N)C1=O)cccc2)CC(=O)c1ccccc1O

InChI:

InChI=1/C18H16N2O5/c19-16(23)10-20-13-7-3-2-6-12(13)18(25,17(20)24)9-15(22)11-5-1-4-8-14(11)21/h1-8,21,25H,9-10H2,(H2,19,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4175 kcal/mol

Physical Properties
Molecular Weight: 340.335 g/mol	logS: -3.29862	SlogP: 0.9962	Reactive groups: 0

Topological Properties
Globularity: 0.0785646	Sterimol/B1: 2.11491	Sterimol/B2: 4.99207	Sterimol/B3: 5.27274
Sterimol/B4: 6.11015	Sterimol/L: 15.1728

Surface and Volume Properties
Accessible surface: 563.607	Positive charged surface: 330.167	Negative charged surface: 233.44	Volume: 305
Hydrophobic surface: 348.535	Hydrophilic surface: 215.072

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.