MMsINC Database Search


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MMsINC code: MMs02097384

Type: Neutral
Formula: C₁₂H₁₂O₃

SMILES:

o1c2c(cc1)c(ccc2)CC(OCC)=O

InChI:

InChI=1/C12H12O3/c1-2-14-12(13)8-9-4-3-5-11-10(9)6-7-15-11/h3-7H,2,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3593 kcal/mol

Physical Properties
Molecular Weight: 204.225 g/mol	logS: -3.60062	SlogP: 2.53837	Reactive groups: 1

Topological Properties
Globularity: 0.0702728	Sterimol/B1: 2.71473	Sterimol/B2: 3.44997	Sterimol/B3: 4.54045
Sterimol/B4: 5.02522	Sterimol/L: 13.2306

Surface and Volume Properties
Accessible surface: 422.342	Positive charged surface: 257.994	Negative charged surface: 161.582	Volume: 199.875
Hydrophobic surface: 355.105	Hydrophilic surface: 67.237

Pharmacophoric Properties
Hydrogen bond donors: 0	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.