MMsINC Database Search


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MMsINC code: MMs02413944

Type: Neutral
Formula: C₁₄H₁₈O₃

SMILES:

O(C)c1ccc(cc1)C1C(C(OCC)=O)C1C

InChI:

InChI=1/C14H18O3/c1-4-17-14(15)13-9(2)12(13)10-5-7-11(16-3)8-6-10/h5-9,12-13H,4H2,1-3H3/t9-,12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3925 kcal/mol

Physical Properties
Molecular Weight: 234.295 g/mol	logS: -2.70254	SlogP: 2.6078	Reactive groups: 0

Topological Properties
Globularity: 0.0957456	Sterimol/B1: 2.5315	Sterimol/B2: 3.201	Sterimol/B3: 4.65702
Sterimol/B4: 5.46701	Sterimol/L: 16.2793

Surface and Volume Properties
Accessible surface: 491.978	Positive charged surface: 344.174	Negative charged surface: 147.804	Volume: 241.875
Hydrophobic surface: 421.072	Hydrophilic surface: 70.906

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.