MMsINC Database Search


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MMsINC code: MMs03537158

Type: Neutral
Formula: C₁₆H₁₄O₄

SMILES:

O1c2c(cc3c4CCCCc4oc3c2)C(=CC1=O)CO

InChI:

InChI=1/C16H14O4/c17-8-9-5-16(18)20-14-7-15-12(6-11(9)14)10-3-1-2-4-13(10)19-15/h5-7,17H,1-4,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2774 kcal/mol

Physical Properties
Molecular Weight: 270.284 g/mol	logS: -5.11219	SlogP: 2.60624	Reactive groups: 0

Topological Properties
Globularity: 0.023282	Sterimol/B1: 2.95301	Sterimol/B2: 2.95481	Sterimol/B3: 4.62727
Sterimol/B4: 4.94392	Sterimol/L: 14.2284

Surface and Volume Properties
Accessible surface: 475.029	Positive charged surface: 314.847	Negative charged surface: 153.774	Volume: 248.125
Hydrophobic surface: 343.663	Hydrophilic surface: 131.366

Pharmacophoric Properties
Hydrogen bond donors: 1	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.