MMsINC Database Search


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MMsINC code: MMs02280452

Type: Neutral
Formula: C₁₄H₁₄O₃

SMILES:

o1cccc1C=C1C(=O)C2C(CCCC2)C1=O

InChI:

InChI=1/C14H14O3/c15-13-10-5-1-2-6-11(10)14(16)12(13)8-9-4-3-7-17-9/h3-4,7-8,10-11H,1-2,5-6H2/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3934 kcal/mol

Physical Properties
Molecular Weight: 230.263 g/mol	logS: -3.53274	SlogP: 2.6212	Reactive groups: 1

Topological Properties
Globularity: 0.0424876	Sterimol/B1: 2.96098	Sterimol/B2: 3.00151	Sterimol/B3: 3.47637
Sterimol/B4: 5.21664	Sterimol/L: 14.0155

Surface and Volume Properties
Accessible surface: 434.358	Positive charged surface: 267.409	Negative charged surface: 166.95	Volume: 221.5
Hydrophobic surface: 368.668	Hydrophilic surface: 65.69

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

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.