MMsINC Database Search


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MMsINC code: MMs02668799

Type: Neutral
Formula: C₁₄H₁₄O₃

SMILES:

O1c2c(C=C(C(=O)C(C)(C)C)C1=O)cccc2

InChI:

InChI=1/C14H14O3/c1-14(2,3)12(15)10-8-9-6-4-5-7-11(9)17-13(10)16/h4-8H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9792 kcal/mol

Physical Properties
Molecular Weight: 230.263 g/mol	logS: -3.72461	SlogP: 2.6042	Reactive groups: 1

Topological Properties
Globularity: 0.0755597	Sterimol/B1: 3.53982	Sterimol/B2: 3.69856	Sterimol/B3: 4.14582
Sterimol/B4: 4.69625	Sterimol/L: 13.2726

Surface and Volume Properties
Accessible surface: 430.71	Positive charged surface: 240.268	Negative charged surface: 190.442	Volume: 224
Hydrophobic surface: 293.364	Hydrophilic surface: 137.346

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.