MMsINC Database Search


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MMsINC code: MMs02808401

Type: Neutral
Formula: C₁₅H₂₀O₃

SMILES:

O(C(C(OCC)=O)(C)C)c1cc2CCCc2cc1

InChI:

InChI=1/C15H20O3/c1-4-17-14(16)15(2,3)18-13-9-8-11-6-5-7-12(11)10-13/h8-10H,4-7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.241 kcal/mol

Physical Properties
Molecular Weight: 248.322 g/mol	logS: -4.18608	SlogP: 2.89574	Reactive groups: 0

Topological Properties
Globularity: 0.0794575	Sterimol/B1: 2.43616	Sterimol/B2: 3.18759	Sterimol/B3: 3.68163
Sterimol/B4: 7.01153	Sterimol/L: 14.7599

Surface and Volume Properties
Accessible surface: 496.795	Positive charged surface: 349.435	Negative charged surface: 147.36	Volume: 253.25
Hydrophobic surface: 413.948	Hydrophilic surface: 82.847

Pharmacophoric Properties
Hydrogen bond donors: 0	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.