MMsINC Database Search


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MMsINC code: MMs02914206

Type: Neutral
Formula: C₂₇H₂₉NO₃

SMILES:

O(Cc1cc(ccc1)C(=O)N1CCC(CC1)Cc1ccccc1)c1ccc(OC)cc1

InChI:

InChI=1/C27H29NO3/c1-30-25-10-12-26(13-11-25)31-20-23-8-5-9-24(19-23)27(29)28-16-14-22(15-17-28)18-21-6-3-2-4-7-21/h2-13,19,22H,14-18,20H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.518 kcal/mol

Physical Properties
Molecular Weight: 415.533 g/mol	logS: -6.06521	SlogP: 5.63547	Reactive groups: 0

Topological Properties
Globularity: 0.079341	Sterimol/B1: 3.44831	Sterimol/B2: 3.97169	Sterimol/B3: 6.30363
Sterimol/B4: 6.90428	Sterimol/L: 21.8159

Surface and Volume Properties
Accessible surface: 748.372	Positive charged surface: 492.579	Negative charged surface: 255.793	Volume: 423
Hydrophobic surface: 695.992	Hydrophilic surface: 52.38

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

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Ions/Tautomers related molecules: no related molecules available.