MMsINC Database Search


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MMsINC code: MMs02403899

Type: Neutral
Formula: C₁₄H₁₈O₃

SMILES:

O(CCCCC)c1ccc(cc1)\C=C/C(O)=O

InChI:

InChI=1/C14H18O3/c1-2-3-4-11-17-13-8-5-12(6-9-13)7-10-14(15)16/h5-10H,2-4,11H2,1H3,(H,15,16)/b10-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9364 kcal/mol

Physical Properties
Molecular Weight: 234.295 g/mol	logS: -3.4699	SlogP: 3.3534	Reactive groups: 0

Topological Properties
Globularity: 0.0320995	Sterimol/B1: 2.53044	Sterimol/B2: 3.49326	Sterimol/B3: 3.67463
Sterimol/B4: 3.95751	Sterimol/L: 17.1539

Surface and Volume Properties
Accessible surface: 499.476	Positive charged surface: 333.303	Negative charged surface: 166.173	Volume: 241.625
Hydrophobic surface: 389.593	Hydrophilic surface: 109.883

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.