MMsINC Database Search


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MMsINC code: MMs02348262

Type: Ionized
Formula: C₂₀H₂₈NO₄+

SMILES:

O(Cc1ccccc1)c1cc(C[NH+](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/p+1/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1811 kcal/mol

Physical Properties
Molecular Weight: 346.447 g/mol	logS: -2.93761	SlogP: 1.6505	Reactive groups: 0

Topological Properties
Globularity: 0.104303	Sterimol/B1: 1.969	Sterimol/B2: 4.04276	Sterimol/B3: 4.69645
Sterimol/B4: 7.39183	Sterimol/L: 17.8307

Surface and Volume Properties
Accessible surface: 638.397	Positive charged surface: 444.296	Negative charged surface: 194.101	Volume: 356.75
Hydrophobic surface: 484.204	Hydrophilic surface: 154.193

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02348261
NCID-ZINC01724245