MMsINC Database Search


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MMsINC code: MMs02552953

Type: Neutral
Formula: C₁₅H₂₁NO₆

SMILES:

O(C)c1ccccc1C(O)C(NC(OC(C)(C)C)=O)C(O)=O

InChI:

InChI=1/C15H21NO6/c1-15(2,3)22-14(20)16-11(13(18)19)12(17)9-7-5-6-8-10(9)21-4/h5-8,11-12,17H,1-4H3,(H,16,20)(H,18,19)/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4209 kcal/mol

Physical Properties
Molecular Weight: 311.334 g/mol	logS: -2.43314	SlogP: 1.802	Reactive groups: 0

Topological Properties
Globularity: 0.0755511	Sterimol/B1: 2.08223	Sterimol/B2: 3.79089	Sterimol/B3: 5.08598
Sterimol/B4: 6.18557	Sterimol/L: 15.7028

Surface and Volume Properties
Accessible surface: 551.469	Positive charged surface: 373.259	Negative charged surface: 178.21	Volume: 291.75
Hydrophobic surface: 358.715	Hydrophilic surface: 192.754

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02552954
OAKWOOD-ZINC04299313