MMsINC Database Search


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MMsINC code: MMs02146201

Type: Neutral
Formula: C₁₁H₁₅NO₃

SMILES:

O(C(C)C)c1cc(ccc1OC)C(=O)N

InChI:

InChI=1/C11H15NO3/c1-7(2)15-10-6-8(11(12)13)4-5-9(10)14-3/h4-7H,1-3H3,(H2,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7532 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -2.39218	SlogP: 1.5813	Reactive groups: 0

Topological Properties
Globularity: 0.0767849	Sterimol/B1: 2.44748	Sterimol/B2: 4.10171	Sterimol/B3: 5.38185
Sterimol/B4: 6.07445	Sterimol/L: 11.2354

Surface and Volume Properties
Accessible surface: 434.979	Positive charged surface: 305.114	Negative charged surface: 129.866	Volume: 206.25
Hydrophobic surface: 277.422	Hydrophilic surface: 157.557

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

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.