MMsINC Database Search


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MMsINC code: MMs02335048

Type: Neutral
Formula: C₁₅H₂₁NO₅

SMILES:

O(Cc1ccccc1)CC(NCCC(OCC)=O)C(O)=O

InChI:

InChI=1/C15H21NO5/c1-2-21-14(17)8-9-16-13(15(18)19)11-20-10-12-6-4-3-5-7-12/h3-7,13,16H,2,8-11H2,1H3,(H,18,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8628 kcal/mol

Physical Properties
Molecular Weight: 295.335 g/mol	logS: -1.88116	SlogP: 1.4656	Reactive groups: 1

Topological Properties
Globularity: 0.0603368	Sterimol/B1: 3.49269	Sterimol/B2: 3.56697	Sterimol/B3: 3.89036
Sterimol/B4: 7.02432	Sterimol/L: 18.0349

Surface and Volume Properties
Accessible surface: 597.776	Positive charged surface: 405.092	Negative charged surface: 192.684	Volume: 289.75
Hydrophobic surface: 433.864	Hydrophilic surface: 163.912

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.