MMsINC Database Search


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MMsINC code: MMs01795722

Type: Neutral
Formula: C₂₅H₂₅NO₅

SMILES:

O1c2c(cc3c(occ3C)c2)C(C)=C(CCC(=O)NCCc2ccc(OC)cc2)C1=O

InChI:

InChI=1/C25H25NO5/c1-15-14-30-22-13-23-21(12-20(15)22)16(2)19(25(28)31-23)8-9-24(27)26-11-10-17-4-6-18(29-3)7-5-17/h4-7,12-14H,8-11H2,1-3H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7973 kcal/mol

Physical Properties
Molecular Weight: 419.477 g/mol	logS: -6.53295	SlogP: 4.58139	Reactive groups: 0

Topological Properties
Globularity: 0.0197462	Sterimol/B1: 2.0279	Sterimol/B2: 3.23012	Sterimol/B3: 3.7916
Sterimol/B4: 7.68037	Sterimol/L: 24.7414

Surface and Volume Properties
Accessible surface: 729.11	Positive charged surface: 454.342	Negative charged surface: 268.963	Volume: 405.5
Hydrophobic surface: 605.007	Hydrophilic surface: 124.103

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.