MMsINC Database Search


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MMsINC code: MMs02601350

Type: Neutral
Formula: C₁₄H₂₀O₂

SMILES:

OC1=C2C(C3C(CCCC3)C1=O)CCCC2

InChI:

InChI=1/C14H20O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h9-11,16H,1-8H2/t9-,10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1384 kcal/mol

Physical Properties
Molecular Weight: 220.312 g/mol	logS: -3.3222	SlogP: 3.3778	Reactive groups: 1

Topological Properties
Globularity: 0.209398	Sterimol/B1: 2.28336	Sterimol/B2: 3.29914	Sterimol/B3: 3.66275
Sterimol/B4: 6.92107	Sterimol/L: 11.1233

Surface and Volume Properties
Accessible surface: 409.446	Positive charged surface: 304.094	Negative charged surface: 105.352	Volume: 223
Hydrophobic surface: 331.027	Hydrophilic surface: 78.419

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.