MMsINC Database Search


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MMsINC code: MMs02175586

Type: Neutral
Formula: C₁₄H₁₄O₃

SMILES:

O1c2c(CCC1(C)C)c1OC(=O)C=Cc1cc2

InChI:

InChI=1/C14H14O3/c1-14(2)8-7-10-11(17-14)5-3-9-4-6-12(15)16-13(9)10/h3-6H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6465 kcal/mol

Physical Properties
Molecular Weight: 230.263 g/mol	logS: -3.86144	SlogP: 2.72237	Reactive groups: 0

Topological Properties
Globularity: 0.0824298	Sterimol/B1: 2.86337	Sterimol/B2: 3.95543	Sterimol/B3: 4.26225
Sterimol/B4: 4.93841	Sterimol/L: 13.0058

Surface and Volume Properties
Accessible surface: 431.657	Positive charged surface: 264.989	Negative charged surface: 166.668	Volume: 219.625
Hydrophobic surface: 329.101	Hydrophilic surface: 102.556

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.