MMsINC Database Search


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MMsINC code: MMs01014407

Type: Neutral
Formula: C₁₀H₉NO₃

SMILES:

o1cccc1-c1[nH]c(cc1)C(OC)=O

InChI:

InChI=1/C10H9NO3/c1-13-10(12)8-5-4-7(11-8)9-3-2-6-14-9/h2-6,11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.3692 kcal/mol

Physical Properties
Molecular Weight: 191.186 g/mol	logS: -2.32538	SlogP: 2.0613	Reactive groups: 0

Topological Properties
Globularity: 0.00632122	Sterimol/B1: 2.37416	Sterimol/B2: 2.37496	Sterimol/B3: 3.02744
Sterimol/B4: 5.48778	Sterimol/L: 13.5324

Surface and Volume Properties
Accessible surface: 399.22	Positive charged surface: 229.059	Negative charged surface: 170.16	Volume: 177.625
Hydrophobic surface: 320.254	Hydrophilic surface: 78.966

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.