MMsINC Database Search


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MMsINC code: MMs01618463

Type: Neutral
Formula: C₁₈H₂₁NO₄

SMILES:

O(C)c1ccccc1C(NC(=O)c1cc(OC)cc(OC)c1)C

InChI:

InChI=1/C18H21NO4/c1-12(16-7-5-6-8-17(16)23-4)19-18(20)13-9-14(21-2)11-15(10-13)22-3/h5-12H,1-4H3,(H,19,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5723 kcal/mol

Physical Properties
Molecular Weight: 315.369 g/mol	logS: -3.77726	SlogP: 3.2989	Reactive groups: 0

Topological Properties
Globularity: 0.0469049	Sterimol/B1: 2.135	Sterimol/B2: 3.02186	Sterimol/B3: 5.51046
Sterimol/B4: 6.47537	Sterimol/L: 16.7121

Surface and Volume Properties
Accessible surface: 587.376	Positive charged surface: 422.51	Negative charged surface: 164.866	Volume: 311.25
Hydrophobic surface: 513.907	Hydrophilic surface: 73.469

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