MMsINC Database Search


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MMsINC code: MMs00964905

Type: Neutral
Formula: C₂₃H₂₉NO₃

SMILES:

O=C1CC(Cc2[nH]c(C(OCCCCC)=O)c(c12)C)c1ccc(cc1)CC

InChI:

InChI=1/C23H29NO3/c1-4-6-7-12-27-23(26)22-15(3)21-19(24-22)13-18(14-20(21)25)17-10-8-16(5-2)9-11-17/h8-11,18,24H,4-7,12-14H2,1-3H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4238 kcal/mol

Physical Properties
Molecular Weight: 367.489 g/mol	logS: -5.29933	SlogP: 5.14516	Reactive groups: 0

Topological Properties
Globularity: 0.0234612	Sterimol/B1: 2.48882	Sterimol/B2: 3.51057	Sterimol/B3: 3.9052
Sterimol/B4: 8.33074	Sterimol/L: 22.7555

Surface and Volume Properties
Accessible surface: 701.142	Positive charged surface: 485.484	Negative charged surface: 215.658	Volume: 381.375
Hydrophobic surface: 553.242	Hydrophilic surface: 147.9

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.