MMsINC Database Search


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MMsINC code: MMs02498027

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

OC1(CCN(CC1C(=O)c1ccc(O)cc1)CC)c1ccc(O)cc1

InChI:

InChI=1/C20H23NO4/c1-2-21-12-11-20(25,15-5-9-17(23)10-6-15)18(13-21)19(24)14-3-7-16(22)8-4-14/h3-10,18,22-23,25H,2,11-13H2,1H3/t18-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8382 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -2.86344	SlogP: 2.8216	Reactive groups: 0

Topological Properties
Globularity: 0.168174	Sterimol/B1: 2.66599	Sterimol/B2: 4.50436	Sterimol/B3: 4.81212
Sterimol/B4: 8.46721	Sterimol/L: 13.616

Surface and Volume Properties
Accessible surface: 579.63	Positive charged surface: 381.054	Negative charged surface: 198.576	Volume: 330.875
Hydrophobic surface: 413.532	Hydrophilic surface: 166.098

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02498028
NCID-ZINC05807732