MMsINC Database Search


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MMsINC code: MMs01653462

Type: Neutral
Formula: C₂₅H₂₅NO₅

SMILES:

Oc1c2c(cccc2)c(O)cc1C(OCC(=O)N1CCC(CC1)Cc1ccccc1)=O

InChI:

InChI=1/C25H25NO5/c27-22-15-21(24(29)20-9-5-4-8-19(20)22)25(30)31-16-23(28)26-12-10-18(11-13-26)14-17-6-2-1-3-7-17/h1-9,15,18,27,29H,10-14,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.187 kcal/mol

Physical Properties
Molecular Weight: 419.477 g/mol	logS: -5.7587	SlogP: 3.88907	Reactive groups: 0

Topological Properties
Globularity: 0.0206705	Sterimol/B1: 2.60938	Sterimol/B2: 3.37268	Sterimol/B3: 3.54633
Sterimol/B4: 7.37407	Sterimol/L: 22.2616

Surface and Volume Properties
Accessible surface: 716.693	Positive charged surface: 447.596	Negative charged surface: 257.161	Volume: 398.875
Hydrophobic surface: 568.999	Hydrophilic surface: 147.694

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.