MMsINC Database Search


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MMsINC code: MMs02853199

Type: Neutral
Formula: C₁₁H₁₅NO₄

SMILES:

Oc1cc(ccc1O)CC(N)(C(OC)=O)C

InChI:

InChI=1/C11H15NO4/c1-11(12,10(15)16-2)6-7-3-4-8(13)9(14)5-7/h3-5,13-14H,6,12H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.822 kcal/mol

Physical Properties
Molecular Weight: 225.244 g/mol	logS: -1.12275	SlogP: 0.53067	Reactive groups: 0

Topological Properties
Globularity: 0.0730691	Sterimol/B1: 2.33877	Sterimol/B2: 2.35157	Sterimol/B3: 4.07308
Sterimol/B4: 5.42739	Sterimol/L: 14.1473

Surface and Volume Properties
Accessible surface: 436.64	Positive charged surface: 301.752	Negative charged surface: 134.888	Volume: 210.625
Hydrophobic surface: 256.729	Hydrophilic surface: 179.911

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.