MMsINC Database Search


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MMsINC code: MMs00086060

Type: Neutral
Formula: C₁₈H₁₉NO₅

SMILES:

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

InChI:

InChI=1/C18H19NO5/c1-4-23-12-7-5-11(6-8-12)19-17-13-9-10-14(21-2)16(22-3)15(13)18(20)24-17/h5-10,17,19H,4H2,1-3H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2331 kcal/mol

Physical Properties
Molecular Weight: 329.352 g/mol	logS: -3.83889	SlogP: 3.4791	Reactive groups: 0

Topological Properties
Globularity: 0.0494535	Sterimol/B1: 2.49696	Sterimol/B2: 4.0811	Sterimol/B3: 4.76245
Sterimol/B4: 5.41747	Sterimol/L: 18.6395

Surface and Volume Properties
Accessible surface: 593.336	Positive charged surface: 414.666	Negative charged surface: 178.669	Volume: 311.5
Hydrophobic surface: 474.611	Hydrophilic surface: 118.725

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.