MMsINC Database Search


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MMsINC code: MMs02437973

Type: Neutral
Formula: C₁₄H₂₀O₃

SMILES:

O1C2CC3(CCCC(=C)C3(O)CC2CC1=O)C

InChI:

InChI=1/C14H20O3/c1-9-4-3-5-13(2)8-11-10(6-12(15)17-11)7-14(9,13)16/h10-11,16H,1,3-8H2,2H3/t10-,11+,13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3535 kcal/mol

Physical Properties
Molecular Weight: 236.311 g/mol	logS: -1.98731	SlogP: 2.1894	Reactive groups: 0

Topological Properties
Globularity: 0.348343	Sterimol/B1: 2.35409	Sterimol/B2: 2.57188	Sterimol/B3: 5.35285
Sterimol/B4: 5.84929	Sterimol/L: 11.5782

Surface and Volume Properties
Accessible surface: 411.205	Positive charged surface: 269.577	Negative charged surface: 141.628	Volume: 230.875
Hydrophobic surface: 268.999	Hydrophilic surface: 142.206

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.