MMsINC Database Search


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MMsINC code: MMs02659320

Type: Neutral
Formula: C₁₈H₂₁NO₄

SMILES:

O(C)c1ccc(OC)cc1NC(=O)c1ccc(OC(C)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.959 kcal/mol

Physical Properties
Molecular Weight: 315.369 g/mol	logS: -4.16043	SlogP: 3.7433	Reactive groups: 0

Topological Properties
Globularity: 0.0249493	Sterimol/B1: 2.0399	Sterimol/B2: 4.8151	Sterimol/B3: 5.30257
Sterimol/B4: 6.15455	Sterimol/L: 17.7493

Surface and Volume Properties
Accessible surface: 595.184	Positive charged surface: 418.952	Negative charged surface: 176.233	Volume: 311.125
Hydrophobic surface: 502.5	Hydrophilic surface: 92.684

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.