MMsINC Database Search


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MMsINC code: MMs00837485

Type: Neutral
Formula: C₁₈H₁₇NO₅

SMILES:

O1C(Nc2ccc(cc2)C(=O)C)c2c(c(OC)c(OC)cc2)C1=O

InChI:

InChI=1/C18H17NO5/c1-10(20)11-4-6-12(7-5-11)19-17-13-8-9-14(22-2)16(23-3)15(13)18(21)24-17/h4-9,17,19H,1-3H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9846 kcal/mol

Physical Properties
Molecular Weight: 327.336 g/mol	logS: -3.77357	SlogP: 3.283	Reactive groups: 0

Topological Properties
Globularity: 0.0607572	Sterimol/B1: 2.21819	Sterimol/B2: 4.10674	Sterimol/B3: 5.11711
Sterimol/B4: 5.35532	Sterimol/L: 17.9117

Surface and Volume Properties
Accessible surface: 580.88	Positive charged surface: 378.206	Negative charged surface: 202.674	Volume: 301.5
Hydrophobic surface: 451.44	Hydrophilic surface: 129.44

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.