MMsINC Database Search


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MMsINC code: MMs03494326

Type: Neutral
Formula: C₉H₉NO₄

SMILES:

O1c2cc(OC)ccc2NC(=O)C1O

InChI:

InChI=1/C9H9NO4/c1-13-5-2-3-6-7(4-5)14-9(12)8(11)10-6/h2-4,9,12H,1H3,(H,10,11)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3259 kcal/mol

Physical Properties
Molecular Weight: 195.174 g/mol	logS: -1.51476	SlogP: 0.3445	Reactive groups: 0

Topological Properties
Globularity: 0.0433327	Sterimol/B1: 2.68473	Sterimol/B2: 2.9786	Sterimol/B3: 3.38512
Sterimol/B4: 4.40009	Sterimol/L: 12.3736

Surface and Volume Properties
Accessible surface: 370.272	Positive charged surface: 244.879	Negative charged surface: 125.393	Volume: 168.375
Hydrophobic surface: 223.149	Hydrophilic surface: 147.123

Pharmacophoric Properties
Hydrogen bond donors: 2	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.