MMsINC Database Search


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MMsINC code: MMs00917108

Type: Neutral
Formula: C₁₈H₁₆O₃

SMILES:

O1c2c(cc(CCC)c(O)c2)C(=CC1=O)c1ccccc1

InChI:

InChI=1/C18H16O3/c1-2-6-13-9-15-14(12-7-4-3-5-8-12)10-18(20)21-17(15)11-16(13)19/h3-5,7-11,19H,2,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1515 kcal/mol

Physical Properties
Molecular Weight: 280.323 g/mol	logS: -5.37745	SlogP: 3.51266	Reactive groups: 0

Topological Properties
Globularity: 0.0984133	Sterimol/B1: 2.9898	Sterimol/B2: 3.08746	Sterimol/B3: 4.12573
Sterimol/B4: 8.41188	Sterimol/L: 12.3058

Surface and Volume Properties
Accessible surface: 519.867	Positive charged surface: 302.98	Negative charged surface: 216.887	Volume: 275
Hydrophobic surface: 393.062	Hydrophilic surface: 126.805

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.