MMsINC Database Search


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MMsINC code: MMs01231693

Type: Neutral
Formula: C₂₀H₂₅NO₄

SMILES:

O(CC)c1cc(ccc1OCC)C(=O)NCCc1ccc(OC)cc1

InChI:

InChI=1/C20H25NO4/c1-4-24-18-11-8-16(14-19(18)25-5-2)20(22)21-13-12-15-6-9-17(23-3)10-7-15/h6-11,14H,4-5,12-13H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3839 kcal/mol

Physical Properties
Molecular Weight: 343.423 g/mol	logS: -4.16594	SlogP: 3.46507	Reactive groups: 0

Topological Properties
Globularity: 0.027387	Sterimol/B1: 2.55731	Sterimol/B2: 3.10356	Sterimol/B3: 4.24051
Sterimol/B4: 9.12168	Sterimol/L: 20.96

Surface and Volume Properties
Accessible surface: 672.308	Positive charged surface: 474.051	Negative charged surface: 198.257	Volume: 347.75
Hydrophobic surface: 560.597	Hydrophilic surface: 111.711

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.