MMsINC Database Search


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MMsINC code: MMs02230629

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

O(C(=O)C(O)(c1ccccc1)c1ccccc1)C1CCN(CC1)C

InChI:

InChI=1/C20H23NO3/c1-21-14-12-18(13-15-21)24-19(22)20(23,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18,23H,12-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7779 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -3.78224	SlogP: 2.8714	Reactive groups: 0

Topological Properties
Globularity: 0.138943	Sterimol/B1: 3.95822	Sterimol/B2: 4.39175	Sterimol/B3: 5.09839
Sterimol/B4: 6.42811	Sterimol/L: 15.1545

Surface and Volume Properties
Accessible surface: 584.295	Positive charged surface: 405.961	Negative charged surface: 178.335	Volume: 325.875
Hydrophobic surface: 539.013	Hydrophilic surface: 45.282

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02230630
NCID-ZINC01570234