MMsINC Database Search


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MMsINC code: MMs00136249

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

O(Cc1cc(ccc1)C(=O)N1CCCC1)c1ccc(OCC)cc1

InChI:

InChI=1/C20H23NO3/c1-2-23-18-8-10-19(11-9-18)24-15-16-6-5-7-17(14-16)20(22)21-12-3-4-13-21/h5-11,14H,2-4,12-13,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5635 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -4.17327	SlogP: 4.1667	Reactive groups: 0

Topological Properties
Globularity: 0.0507481	Sterimol/B1: 2.60592	Sterimol/B2: 4.1561	Sterimol/B3: 4.73673
Sterimol/B4: 7.41455	Sterimol/L: 17.8544

Surface and Volume Properties
Accessible surface: 627.773	Positive charged surface: 420.961	Negative charged surface: 206.812	Volume: 329.875
Hydrophobic surface: 551.869	Hydrophilic surface: 75.904

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.