MMsINC Database Search


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MMsINC code: MMs03219188

Type: Neutral
Formula: C₂₁H₂₆O₄

SMILES:

O(C(=O)C)c1cc2CCC3C4CCC(=O)C4(CCC3c2cc1OC)C

InChI:

InChI=1/C21H26O4/c1-12(22)25-19-10-13-4-5-15-14(16(13)11-18(19)24-3)8-9-21(2)17(15)6-7-20(21)23/h10-11,14-15,17H,4-9H2,1-3H3/t14-,15+,17-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.83 kcal/mol

Physical Properties
Molecular Weight: 342.435 g/mol	logS: -4.87843	SlogP: 4.04567	Reactive groups: 0

Topological Properties
Globularity: 0.0572844	Sterimol/B1: 3.21141	Sterimol/B2: 3.5376	Sterimol/B3: 3.67619
Sterimol/B4: 6.50869	Sterimol/L: 16.6004

Surface and Volume Properties
Accessible surface: 581.547	Positive charged surface: 407.022	Negative charged surface: 174.525	Volume: 332.875
Hydrophobic surface: 483.106	Hydrophilic surface: 98.441

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