MMsINC Database Search


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MMsINC code: MMs02852696

Type: Neutral
Formula: C₁₁H₁₅NO₃

SMILES:

O(C(=O)NCO)c1cc(ccc1)C(C)C

InChI:

InChI=1/C11H15NO3/c1-8(2)9-4-3-5-10(6-9)15-11(14)12-7-13/h3-6,8,13H,7H2,1-2H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.2583 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -2.57958	SlogP: 1.8482	Reactive groups: 0

Topological Properties
Globularity: 0.079344	Sterimol/B1: 2.03926	Sterimol/B2: 2.26124	Sterimol/B3: 4.69576
Sterimol/B4: 5.90945	Sterimol/L: 13.856

Surface and Volume Properties
Accessible surface: 450.353	Positive charged surface: 303.502	Negative charged surface: 146.851	Volume: 208.25
Hydrophobic surface: 274.42	Hydrophilic surface: 175.933

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.