MMsINC Database Search


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MMsINC code: MMs02380729

Type: Neutral
Formula: C₁₁H₁₃NO₄

SMILES:

Oc1c2c(CC(NC2)C(OC)=O)ccc1O

InChI:

InChI=1/C11H13NO4/c1-16-11(15)8-4-6-2-3-9(13)10(14)7(6)5-12-8/h2-3,8,12-14H,4-5H2,1H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9369 kcal/mol

Physical Properties
Molecular Weight: 223.228 g/mol	logS: -0.99352	SlogP: 0.55147	Reactive groups: 0

Topological Properties
Globularity: 0.0404049	Sterimol/B1: 2.63633	Sterimol/B2: 3.04095	Sterimol/B3: 3.92375
Sterimol/B4: 4.43205	Sterimol/L: 13.8604

Surface and Volume Properties
Accessible surface: 426.162	Positive charged surface: 307.497	Negative charged surface: 118.665	Volume: 202.5
Hydrophobic surface: 268.489	Hydrophilic surface: 157.673

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.