MMsINC Database Search


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MMsINC code: MMs02454325

Type: Neutral
Formula: C₁₈H₂₆O₅

SMILES:

O=C1CCC2(C(CC(CC2)C(C(OCC)=O)C(OCC)=O)=C1)C

InChI:

InChI=1/C18H26O5/c1-4-22-16(20)15(17(21)23-5-2)12-6-8-18(3)9-7-14(19)11-13(18)10-12/h11-12,15H,4-10H2,1-3H3/t12-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5684 kcal/mol

Physical Properties
Molecular Weight: 322.401 g/mol	logS: -3.9332	SlogP: 2.8245	Reactive groups: 1

Topological Properties
Globularity: 0.0652992	Sterimol/B1: 2.45513	Sterimol/B2: 3.23876	Sterimol/B3: 3.81287
Sterimol/B4: 7.84051	Sterimol/L: 15.3025

Surface and Volume Properties
Accessible surface: 574.548	Positive charged surface: 401.767	Negative charged surface: 172.782	Volume: 316.875
Hydrophobic surface: 421.742	Hydrophilic surface: 152.806

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.