MMsINC Database Search


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MMsINC code: MMs02249048

Type: Neutral
Formula: C₁₄H₁₈O₃

SMILES:

O(C)c1ccc(cc1)C(=O)C1(O)CCCCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5397 kcal/mol

Physical Properties
Molecular Weight: 234.295 g/mol	logS: -3.00877	SlogP: 2.5731	Reactive groups: 0

Topological Properties
Globularity: 0.063248	Sterimol/B1: 3.31729	Sterimol/B2: 3.4494	Sterimol/B3: 3.59303
Sterimol/B4: 4.21905	Sterimol/L: 15.0026

Surface and Volume Properties
Accessible surface: 450.801	Positive charged surface: 320.356	Negative charged surface: 130.446	Volume: 236.125
Hydrophobic surface: 390.168	Hydrophilic surface: 60.633

Pharmacophoric Properties
Hydrogen bond donors: 1	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.