MMsINC Database Search


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MMsINC code: MMs02348258

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+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1158 kcal/mol

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

Topological Properties
Globularity: 0.104535	Sterimol/B1: 2.1359	Sterimol/B2: 3.82815	Sterimol/B3: 5.16154
Sterimol/B4: 7.71135	Sterimol/L: 18.2499

Surface and Volume Properties
Accessible surface: 649.842	Positive charged surface: 461.591	Negative charged surface: 188.251	Volume: 358
Hydrophobic surface: 505.065	Hydrophilic surface: 144.777

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:

MMs02348257
NCID-ZINC01724243