MMsINC Database Search


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MMsINC code: MMs01467101

Type: Neutral
Formula: C₁₈H₂₁NO₄

SMILES:

O(C)c1cc(ccc1OC)CC(=O)Nc1ccc(OCC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.841 kcal/mol

Physical Properties
Molecular Weight: 315.369 g/mol	logS: -3.89469	SlogP: 3.28367	Reactive groups: 0

Topological Properties
Globularity: 0.0859926	Sterimol/B1: 2.45806	Sterimol/B2: 3.98588	Sterimol/B3: 5.54881
Sterimol/B4: 5.71525	Sterimol/L: 19.0602

Surface and Volume Properties
Accessible surface: 611.954	Positive charged surface: 455.319	Negative charged surface: 156.635	Volume: 311.125
Hydrophobic surface: 526.365	Hydrophilic surface: 85.589

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.