MMsINC Database Search


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MMsINC code: MMs03296905

Type: Neutral
Formula: C₁₅H₂₀O₃

SMILES:

Oc1ccc(cc1)\C=C(/CCCCCC)\C(O)=O

InChI:

InChI=1/C15H20O3/c1-2-3-4-5-6-13(15(17)18)11-12-7-9-14(16)10-8-12/h7-11,16H,2-6H2,1H3,(H,17,18)/b13-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6615 kcal/mol

Physical Properties
Molecular Weight: 248.322 g/mol	logS: -4.0912	SlogP: 3.8306	Reactive groups: 0

Topological Properties
Globularity: 0.0401662	Sterimol/B1: 2.46413	Sterimol/B2: 3.28251	Sterimol/B3: 3.9812
Sterimol/B4: 5.26737	Sterimol/L: 17.8727

Surface and Volume Properties
Accessible surface: 517.506	Positive charged surface: 358.025	Negative charged surface: 159.481	Volume: 258.875
Hydrophobic surface: 375.894	Hydrophilic surface: 141.612

Pharmacophoric Properties
Hydrogen bond donors: 3	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.