MMsINC Database Search


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MMsINC code: MMs02159626

Type: Neutral
Formula: C₁₅H₁₆O₃

SMILES:

o1c(cc(C(OCC)=O)c1C)-c1ccc(cc1)C

InChI:

InChI=1/C15H16O3/c1-4-17-15(16)13-9-14(18-11(13)3)12-7-5-10(2)6-8-12/h5-9H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9395 kcal/mol

Physical Properties
Molecular Weight: 244.29 g/mol	logS: -4.87496	SlogP: 3.74014	Reactive groups: 0

Topological Properties
Globularity: 0.0119862	Sterimol/B1: 1.969	Sterimol/B2: 2.37571	Sterimol/B3: 2.51231
Sterimol/B4: 8.23993	Sterimol/L: 15.8138

Surface and Volume Properties
Accessible surface: 511.555	Positive charged surface: 317.717	Negative charged surface: 193.838	Volume: 249.625
Hydrophobic surface: 450.45	Hydrophilic surface: 61.105

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.