MMsINC Database Search


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MMsINC code: MMs02603034

Type: Neutral
Formula: C₂₉H₂₄O₃

SMILES:

O1c2c(cc(C)c(c2)C)C(=O)C(OCc2c3c(ccc2)cccc3)=C1c1ccc(cc1)C

InChI:

InChI=1/C29H24O3/c1-18-11-13-22(14-12-18)28-29(27(30)25-15-19(2)20(3)16-26(25)32-28)31-17-23-9-6-8-21-7-4-5-10-24(21)23/h4-16H,17H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.923 kcal/mol

Physical Properties
Molecular Weight: 420.508 g/mol	logS: -9.70244	SlogP: 7.19216	Reactive groups: 1

Topological Properties
Globularity: 0.0980136	Sterimol/B1: 2.44081	Sterimol/B2: 4.53682	Sterimol/B3: 5.11631
Sterimol/B4: 10.2189	Sterimol/L: 17.7931

Surface and Volume Properties
Accessible surface: 724.798	Positive charged surface: 411.577	Negative charged surface: 302.407	Volume: 419.75
Hydrophobic surface: 688.201	Hydrophilic surface: 36.597

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: 0

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Ions/Tautomers related molecules: no related molecules available.