MMsINC Database Search


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MMsINC code: MMs00125375

Type: Neutral
Formula: C₁₁H₁₅NO₃

SMILES:

O(C)c1cc(OC)ccc1C(NC=O)C

InChI:

InChI=1/C11H15NO3/c1-8(12-7-13)10-5-4-9(14-2)6-11(10)15-3/h4-8H,1-3H3,(H,12,13)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6276 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -1.85526	SlogP: 1.6063	Reactive groups: 0

Topological Properties
Globularity: 0.0960267	Sterimol/B1: 2.14133	Sterimol/B2: 4.11718	Sterimol/B3: 4.4239
Sterimol/B4: 5.68724	Sterimol/L: 13.0262

Surface and Volume Properties
Accessible surface: 431.104	Positive charged surface: 328.76	Negative charged surface: 102.344	Volume: 208.125
Hydrophobic surface: 325.015	Hydrophilic surface: 106.089

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.