MMsINC Database Search


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MMsINC code: MMs02181463

Type: Neutral
Formula: C₁₆H₁₈O₂

SMILES:

Oc1c2c(cc(CCCC)c1C(=O)C)cccc2

InChI:

InChI=1/C16H18O2/c1-3-4-7-13-10-12-8-5-6-9-14(12)16(18)15(13)11(2)17/h5-6,8-10,18H,3-4,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4825 kcal/mol

Physical Properties
Molecular Weight: 242.318 g/mol	logS: -5.23266	SlogP: 4.09057	Reactive groups: 0

Topological Properties
Globularity: 0.0954089	Sterimol/B1: 2.2604	Sterimol/B2: 3.14475	Sterimol/B3: 4.41925
Sterimol/B4: 6.89608	Sterimol/L: 14.473

Surface and Volume Properties
Accessible surface: 485.288	Positive charged surface: 295.457	Negative charged surface: 178.7	Volume: 253.375
Hydrophobic surface: 402.466	Hydrophilic surface: 82.822

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.