MMsINC Database Search


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MMsINC code: MMs02348257

Type: Neutral
Formula: C₂₀H₂₇NO₄

SMILES:

O(Cc1ccccc1)c1cc(CN(CC(O)C)CC(O)C)c(O)cc1

InChI:

InChI=1/C20H27NO4/c1-15(22)11-21(12-16(2)23)13-18-10-19(8-9-20(18)24)25-14-17-6-4-3-5-7-17/h3-10,15-16,22-24H,11-14H2,1-2H3/t15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.167 kcal/mol

Physical Properties
Molecular Weight: 345.439 g/mol	logS: -2.962	SlogP: 3.0676	Reactive groups: 0

Topological Properties
Globularity: 0.0824472	Sterimol/B1: 2.13956	Sterimol/B2: 3.16765	Sterimol/B3: 4.86392
Sterimol/B4: 7.89706	Sterimol/L: 18.17

Surface and Volume Properties
Accessible surface: 642.889	Positive charged surface: 412.029	Negative charged surface: 230.86	Volume: 351.875
Hydrophobic surface: 491.602	Hydrophilic surface: 151.287

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

MMs02348258
NCID-ZINC01724243