MMsINC Database Search


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MMsINC code: MMs02756291

Type: Neutral
Formula: C₂₃H₂₆O₂

SMILES:

O=C1c2c(cccc2)C(=O)C(\C=C\CC=2C(CCCC=2C)(C)C)=C1C

InChI:

InChI=1/C23H26O2/c1-15-9-8-14-23(3,4)20(15)13-7-12-17-16(2)21(24)18-10-5-6-11-19(18)22(17)25/h5-7,10-12H,8-9,13-14H2,1-4H3/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.824 kcal/mol

Physical Properties
Molecular Weight: 334.459 g/mol	logS: -7.13681	SlogP: 5.855	Reactive groups: 1

Topological Properties
Globularity: 0.0965563	Sterimol/B1: 2.33769	Sterimol/B2: 2.78407	Sterimol/B3: 5.70351
Sterimol/B4: 7.53393	Sterimol/L: 15.9359

Surface and Volume Properties
Accessible surface: 587.284	Positive charged surface: 376.47	Negative charged surface: 210.814	Volume: 349.5
Hydrophobic surface: 495.976	Hydrophilic surface: 91.308

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.