MMsINC Database Search


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MMsINC code: MMs01244172

Type: Neutral
Formula: C₁₈H₂₁NO₄

SMILES:

O(CCCC(=O)Nc1cc(OC)ccc1)c1ccc(OC)cc1

InChI:

InChI=1/C18H21NO4/c1-21-15-8-10-16(11-9-15)23-12-4-7-18(20)19-14-5-3-6-17(13-14)22-2/h3,5-6,8-11,13H,4,7,12H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7094 kcal/mol

Physical Properties
Molecular Weight: 315.369 g/mol	logS: -3.61614	SlogP: 3.5015	Reactive groups: 0

Topological Properties
Globularity: 0.0120073	Sterimol/B1: 2.21765	Sterimol/B2: 2.75658	Sterimol/B3: 3.00152
Sterimol/B4: 5.76838	Sterimol/L: 22.0951

Surface and Volume Properties
Accessible surface: 615.547	Positive charged surface: 443.415	Negative charged surface: 172.132	Volume: 314.125
Hydrophobic surface: 546.284	Hydrophilic surface: 69.263

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.