MMsINC Database Search


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MMsINC code: MMs02362607

Type: Neutral
Formula: C₁₈H₂₆O₄

SMILES:

O(C(=O)C(CC(C)c1ccccc1)(CC)C(OCC)=O)CC

InChI:

InChI=1/C18H26O4/c1-5-18(16(19)21-6-2,17(20)22-7-3)13-14(4)15-11-9-8-10-12-15/h8-12,14H,5-7,13H2,1-4H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6359 kcal/mol

Physical Properties
Molecular Weight: 306.402 g/mol	logS: -4.39458	SlogP: 3.7028	Reactive groups: 0

Topological Properties
Globularity: 0.203732	Sterimol/B1: 2.35317	Sterimol/B2: 3.73904	Sterimol/B3: 4.39625
Sterimol/B4: 8.91352	Sterimol/L: 13.5907

Surface and Volume Properties
Accessible surface: 546.043	Positive charged surface: 375.905	Negative charged surface: 170.138	Volume: 316.875
Hydrophobic surface: 429.506	Hydrophilic surface: 116.537

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

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.