MMsINC Database Search


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MMsINC code: MMs01729803

Type: Neutral
Formula: C₁₇H₁₆O₃

SMILES:

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

InChI:

InChI=1/C17H16O3/c1-2-10-7-17(18)20-15-9-16-13(8-12(10)15)11-5-3-4-6-14(11)19-16/h7-9H,2-6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4344 kcal/mol

Physical Properties
Molecular Weight: 268.312 g/mol	logS: -6.15076	SlogP: 4.02394	Reactive groups: 0

Topological Properties
Globularity: 0.0391894	Sterimol/B1: 2.08607	Sterimol/B2: 2.55992	Sterimol/B3: 3.72773
Sterimol/B4: 7.45432	Sterimol/L: 14.1505

Surface and Volume Properties
Accessible surface: 483.083	Positive charged surface: 317.5	Negative charged surface: 159.375	Volume: 258.75
Hydrophobic surface: 382.83	Hydrophilic surface: 100.253

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.