MMsINC Database Search


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MMsINC code: MMs00020997

Type: Neutral
Formula: C₁₀H₁₂O₃

SMILES:

O(C)c1cc(ccc1C)C(OC)=O

InChI:

InChI=1/C10H12O3/c1-7-4-5-8(10(11)13-3)6-9(7)12-2/h4-6H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4734 kcal/mol

Physical Properties
Molecular Weight: 180.203 g/mol	logS: -1.97746	SlogP: 1.79022	Reactive groups: 0

Topological Properties
Globularity: 0.0236745	Sterimol/B1: 2.38032	Sterimol/B2: 2.512	Sterimol/B3: 2.95435
Sterimol/B4: 6.21419	Sterimol/L: 12.131

Surface and Volume Properties
Accessible surface: 399.458	Positive charged surface: 298.351	Negative charged surface: 101.108	Volume: 181.25
Hydrophobic surface: 355.849	Hydrophilic surface: 43.609

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.