MMsINC Database Search


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MMsINC code: MMs02603000

Type: Neutral
Formula: C₂₇H₂₄O₄

SMILES:

O1c2c(cc(C)c(c2)C)C(=O)C(OC(=O)CCc2ccccc2)=C1c1ccc(cc1)C

InChI:

InChI=1/C27H24O4/c1-17-9-12-21(13-10-17)26-27(31-24(28)14-11-20-7-5-4-6-8-20)25(29)22-15-18(2)19(3)16-23(22)30-26/h4-10,12-13,15-16H,11,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.95 kcal/mol

Physical Properties
Molecular Weight: 412.485 g/mol	logS: -8.06373	SlogP: 5.73173	Reactive groups: 1

Topological Properties
Globularity: 0.0382566	Sterimol/B1: 2.39318	Sterimol/B2: 3.37623	Sterimol/B3: 3.58593
Sterimol/B4: 11.1823	Sterimol/L: 19.4216

Surface and Volume Properties
Accessible surface: 730.031	Positive charged surface: 424.946	Negative charged surface: 305.085	Volume: 409
Hydrophobic surface: 673.193	Hydrophilic surface: 56.838

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.