MMsINC Database Search


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MMsINC code: MMs02552447

Type: Neutral
Formula: C₁₁H₁₅NO₃

SMILES:

O(C)c1ccccc1C(N)CC(OC)=O

InChI:

InChI=1/C11H15NO3/c1-14-10-6-4-3-5-8(10)9(12)7-11(13)15-2/h3-6,9H,7,12H2,1-2H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3874 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -1.39027	SlogP: 1.3536	Reactive groups: 1

Topological Properties
Globularity: 0.0699501	Sterimol/B1: 2.40206	Sterimol/B2: 3.01446	Sterimol/B3: 3.11649
Sterimol/B4: 7.30574	Sterimol/L: 13.3172

Surface and Volume Properties
Accessible surface: 433.581	Positive charged surface: 321.49	Negative charged surface: 112.091	Volume: 206.625
Hydrophobic surface: 354.474	Hydrophilic surface: 79.107

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

MMs02552448
OAKWOOD-ZINC04298879