MMsINC Database Search


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MMsINC code: MMs01580371

Type: Neutral
Formula: C₁₇H₂₂N₂O₅

SMILES:

Oc1ccc(cc1)C(OC(C(=O)NC(=O)NC1CCCCC1)C)=O

InChI:

InChI=1/C17H22N2O5/c1-11(24-16(22)12-7-9-14(20)10-8-12)15(21)19-17(23)18-13-5-3-2-4-6-13/h7-11,13,20H,2-6H2,1H3,(H2,18,19,21,23)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2661 kcal/mol

Physical Properties
Molecular Weight: 334.372 g/mol	logS: -3.60411	SlogP: 2.096	Reactive groups: 0

Topological Properties
Globularity: 0.0327543	Sterimol/B1: 2.07455	Sterimol/B2: 2.53868	Sterimol/B3: 4.12523
Sterimol/B4: 6.58342	Sterimol/L: 19.9711

Surface and Volume Properties
Accessible surface: 618.586	Positive charged surface: 407.864	Negative charged surface: 210.722	Volume: 316.125
Hydrophobic surface: 425.71	Hydrophilic surface: 192.876

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.