MMsINC Database Search


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MMsINC code: MMs00446392

Type: Neutral
Formula: C₁₇H₂₄O₃

SMILES:

Oc1ccccc1C(OCCC1CCC(C)C1(C)C)=O

InChI:

InChI=1/C17H24O3/c1-12-8-9-13(17(12,2)3)10-11-20-16(19)14-6-4-5-7-15(14)18/h4-7,12-13,18H,8-11H2,1-3H3/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5471 kcal/mol

Physical Properties
Molecular Weight: 276.376 g/mol	logS: -5.43814	SlogP: 4.0114	Reactive groups: 0

Topological Properties
Globularity: 0.0500614	Sterimol/B1: 2.83801	Sterimol/B2: 4.10367	Sterimol/B3: 4.30765
Sterimol/B4: 4.40673	Sterimol/L: 16.7416

Surface and Volume Properties
Accessible surface: 541.629	Positive charged surface: 368.541	Negative charged surface: 173.088	Volume: 287.375
Hydrophobic surface: 415.027	Hydrophilic surface: 126.602

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

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.