MMsINC Database Search


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MMsINC code: MMs01791214

Type: Neutral
Formula: C₁₈H₁₇NO₄

SMILES:

O1c2c(ccc(OC)c2)C(=CC1=O)CNc1ccccc1OC

InChI:

InChI=1/C18H17NO4/c1-21-13-7-8-14-12(9-18(20)23-17(14)10-13)11-19-15-5-3-4-6-16(15)22-2/h3-10,19H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.684 kcal/mol

Physical Properties
Molecular Weight: 311.337 g/mol	logS: -4.47215	SlogP: 3.1183	Reactive groups: 0

Topological Properties
Globularity: 0.162433	Sterimol/B1: 2.0477	Sterimol/B2: 4.30308	Sterimol/B3: 5.45955
Sterimol/B4: 9.22174	Sterimol/L: 14.9073

Surface and Volume Properties
Accessible surface: 563.486	Positive charged surface: 377.424	Negative charged surface: 186.062	Volume: 294.125
Hydrophobic surface: 467.041	Hydrophilic surface: 96.445

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.