MMsINC Database Search


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MMsINC code: MMs01742504

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

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

InChI:

InChI=1/C18H19NO4/c1-4-11-5-7-12(8-6-11)19-17-13-9-10-14(21-2)16(22-3)15(13)18(20)23-17/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)=85.7998 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -4.45044	SlogP: 3.64277	Reactive groups: 0

Topological Properties
Globularity: 0.0510365	Sterimol/B1: 3.26061	Sterimol/B2: 3.28416	Sterimol/B3: 4.15238
Sterimol/B4: 6.36371	Sterimol/L: 17.5339

Surface and Volume Properties
Accessible surface: 574.979	Positive charged surface: 396.348	Negative charged surface: 178.631	Volume: 301.625
Hydrophobic surface: 463.71	Hydrophilic surface: 111.269

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.