MMsINC Database Search


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MMsINC code: MMs03321788

Type: Neutral
Formula: C₁₈H₂₁NO₅

SMILES:

O(CC(O)CNC(Cc1ccc(O)cc1)C(O)=O)c1ccccc1

InChI:

InChI=1/C18H21NO5/c20-14-8-6-13(7-9-14)10-17(18(22)23)19-11-15(21)12-24-16-4-2-1-3-5-16/h1-9,15,17,19-21H,10-12H2,(H,22,23)/t15-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3072 kcal/mol

Physical Properties
Molecular Weight: 331.368 g/mol	logS: -2.46292	SlogP: 1.41737	Reactive groups: 0

Topological Properties
Globularity: 0.0839677	Sterimol/B1: 3.24516	Sterimol/B2: 4.51097	Sterimol/B3: 5.46571
Sterimol/B4: 6.91891	Sterimol/L: 15.9068

Surface and Volume Properties
Accessible surface: 612.548	Positive charged surface: 375.801	Negative charged surface: 236.747	Volume: 316
Hydrophobic surface: 425.751	Hydrophilic surface: 186.797

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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: no related molecules available.