MMsINC Database Search


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MMsINC code: MMs00004688

Type: Neutral
Formula: C₁₀H₁₃NO₃

SMILES:

Oc1ccc(cc1)CC(N)C(OC)=O

InChI:

InChI=1/C10H13NO3/c1-14-10(13)9(11)6-7-2-4-8(12)5-3-7/h2-5,9,12H,6,11H2,1H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5557 kcal/mol

Physical Properties
Molecular Weight: 195.218 g/mol	logS: -1.15749	SlogP: 0.43497	Reactive groups: 0

Topological Properties
Globularity: 0.0537386	Sterimol/B1: 2.90861	Sterimol/B2: 2.98701	Sterimol/B3: 3.17027
Sterimol/B4: 4.55144	Sterimol/L: 13.6879

Surface and Volume Properties
Accessible surface: 419.776	Positive charged surface: 290.353	Negative charged surface: 129.424	Volume: 189.75
Hydrophobic surface: 285.702	Hydrophilic surface: 134.074

Pharmacophoric Properties
Hydrogen bond donors: 2	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.