MMsINC Database Search


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MMsINC code: MMs02637644

Type: Neutral
Formula: C₁₀H₁₃NO₃

SMILES:

O1Cc2c(COC1C)c[nH+]c(C)c2[O-]

InChI:

InChI=1/C10H13NO3/c1-6-10(12)9-5-14-7(2)13-4-8(9)3-11-6/h3,7,12H,4-5H2,1-2H3/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7125 kcal/mol

Physical Properties
Molecular Weight: 195.218 g/mol	logS: -0.90342	SlogP: 1.87852	Reactive groups: 0

Topological Properties
Globularity: 0.106266	Sterimol/B1: 3.11708	Sterimol/B2: 3.77674	Sterimol/B3: 3.81461
Sterimol/B4: 4.95622	Sterimol/L: 12.2567

Surface and Volume Properties
Accessible surface: 387.772	Positive charged surface: 276.911	Negative charged surface: 110.862	Volume: 184.75
Hydrophobic surface: 243.408	Hydrophilic surface: 144.364

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 1	Basic groups: 1
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.