MMsINC Database Search


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MMsINC code: MMs01002711

Type: Neutral
Formula: C₂₅H₂₅NO₄

SMILES:

o1cccc1Cn1c2c(cc(O)c(c2)-c2ccc(cc2)CC)c(C(OCC)=O)c1C

InChI:

InChI=1/C25H25NO4/c1-4-17-8-10-18(11-9-17)20-13-22-21(14-23(20)27)24(25(28)29-5-2)16(3)26(22)15-19-7-6-12-30-19/h6-14,27H,4-5,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6225 kcal/mol

Physical Properties
Molecular Weight: 403.478 g/mol	logS: -7.16416	SlogP: 5.96909	Reactive groups: 0

Topological Properties
Globularity: 0.0815627	Sterimol/B1: 3.00798	Sterimol/B2: 4.57441	Sterimol/B3: 5.10132
Sterimol/B4: 7.58565	Sterimol/L: 18.4584

Surface and Volume Properties
Accessible surface: 710.07	Positive charged surface: 411.482	Negative charged surface: 288.071	Volume: 403.5
Hydrophobic surface: 573.701	Hydrophilic surface: 136.369

Pharmacophoric Properties
Hydrogen bond donors: 1	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.