MMsINC Database Search


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MMsINC code: MMs01013153

Type: Neutral
Formula: C₁₁H₁₁NO₄

SMILES:

o1c2cc(n(c2cc1)CC(=O)C)C(OC)=O

InChI:

InChI=1/C11H11NO4/c1-7(13)6-12-8-3-4-16-10(8)5-9(12)11(14)15-2/h3-5H,6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4537 kcal/mol

Physical Properties
Molecular Weight: 221.212 g/mol	logS: -2.0096	SlogP: 1.8763	Reactive groups: 1

Topological Properties
Globularity: 0.0702746	Sterimol/B1: 2.20151	Sterimol/B2: 2.97418	Sterimol/B3: 3.25685
Sterimol/B4: 7.77442	Sterimol/L: 12.4637

Surface and Volume Properties
Accessible surface: 417.227	Positive charged surface: 252.774	Negative charged surface: 164.453	Volume: 204.125
Hydrophobic surface: 336.916	Hydrophilic surface: 80.311

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.