MMsINC Database Search


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MMsINC code: MMs03129661

Type: Neutral
Formula: C₁₅H₂₁NO₆

SMILES:

O1C(C(O)CO)C(OC)C(NC(=O)c2ccccc2)C1OC

InChI:

InChI=1/C15H21NO6/c1-20-13-11(15(21-2)22-12(13)10(18)8-17)16-14(19)9-6-4-3-5-7-9/h3-7,10-13,15,17-18H,8H2,1-2H3,(H,16,19)/t10-,11-,12-,13+,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2505 kcal/mol

Physical Properties
Molecular Weight: 311.334 g/mol	logS: -1.58342	SlogP: -0.4755	Reactive groups: 0

Topological Properties
Globularity: 0.0755594	Sterimol/B1: 2.3318	Sterimol/B2: 2.40472	Sterimol/B3: 4.50419
Sterimol/B4: 9.15601	Sterimol/L: 16.5764

Surface and Volume Properties
Accessible surface: 564.771	Positive charged surface: 412.835	Negative charged surface: 151.936	Volume: 291.875
Hydrophobic surface: 434.398	Hydrophilic surface: 130.373

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.