MMsINC Database Search


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MMsINC code: MMs00610068

Type: Neutral
Formula: C₁₈H₂₁NO₄

SMILES:

O(CC(=O)Nc1cc(OC)ccc1OC)c1ccc(cc1C)C

InChI:

InChI=1/C18H21NO4/c1-12-5-7-16(13(2)9-12)23-11-18(20)19-15-10-14(21-3)6-8-17(15)22-4/h5-10H,11H2,1-4H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.959 kcal/mol

Physical Properties
Molecular Weight: 315.369 g/mol	logS: -4.16684	SlogP: 3.33814	Reactive groups: 0

Topological Properties
Globularity: 0.0190746	Sterimol/B1: 2.69668	Sterimol/B2: 3.51257	Sterimol/B3: 5.37131
Sterimol/B4: 6.19408	Sterimol/L: 17.6427

Surface and Volume Properties
Accessible surface: 613.938	Positive charged surface: 440.332	Negative charged surface: 173.607	Volume: 311.625
Hydrophobic surface: 551.597	Hydrophilic surface: 62.341

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