MMsINC Database Search


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MMsINC code: MMs02283014

Type: Neutral
Formula: C₁₁H₁₇NO₅

SMILES:

O(C(=O)C(NC(=O)\C=C\C(O)=O)C(C)C)CC

InChI:

InChI=1/C11H17NO5/c1-4-17-11(16)10(7(2)3)12-8(13)5-6-9(14)15/h5-7,10H,4H2,1-3H3,(H,12,13)(H,14,15)/b6-5+/t10-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8402 kcal/mol

Physical Properties
Molecular Weight: 243.259 g/mol	logS: -1.7309	SlogP: 0.3311	Reactive groups: 0

Topological Properties
Globularity: 0.0412407	Sterimol/B1: 2.55663	Sterimol/B2: 2.95731	Sterimol/B3: 3.50132
Sterimol/B4: 5.76056	Sterimol/L: 16.4497

Surface and Volume Properties
Accessible surface: 480.497	Positive charged surface: 306.31	Negative charged surface: 174.187	Volume: 230.25
Hydrophobic surface: 255.55	Hydrophilic surface: 224.947

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

MMs02283016
NCID-ZINC01640957