MMsINC Database Search


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MMsINC code: MMs00724514

Type: Neutral
Formula: C₁₄H₁₆O₃

SMILES:

O1c2c(ccc(OCCC)c2C)C(=CC1=O)C

InChI:

InChI=1/C14H16O3/c1-4-7-16-12-6-5-11-9(2)8-13(15)17-14(11)10(12)3/h5-6,8H,4,7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8653 kcal/mol

Physical Properties
Molecular Weight: 232.279 g/mol	logS: -3.84123	SlogP: 3.10612	Reactive groups: 0

Topological Properties
Globularity: 0.0202375	Sterimol/B1: 2.5066	Sterimol/B2: 2.51551	Sterimol/B3: 3.40778
Sterimol/B4: 5.74237	Sterimol/L: 14.7424

Surface and Volume Properties
Accessible surface: 475.305	Positive charged surface: 305.016	Negative charged surface: 170.289	Volume: 233.125
Hydrophobic surface: 391.339	Hydrophilic surface: 83.966

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.