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MMsINC code: MMs03070817

Type: Ionized
Formula: C₂₅H₂₂NO₃-

SMILES:

O(Cc1ccccc1)c1ccc(cc1)-c1[nH]c2c(cc(cc2)CC)c1CC(=O)[O-]

InChI:

InChI=1/C25H23NO3/c1-2-17-8-13-23-21(14-17)22(15-24(27)28)25(26-23)19-9-11-20(12-10-19)29-16-18-6-4-3-5-7-18/h3-14,26H,2,15-16H2,1H3,(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6404 kcal/mol

Physical Properties
Molecular Weight: 384.455 g/mol	logS: -7.1687	SlogP: 4.53504	Reactive groups: 0

Topological Properties
Globularity: 0.0299987	Sterimol/B1: 2.9538	Sterimol/B2: 4.10664	Sterimol/B3: 5.01273
Sterimol/B4: 5.16682	Sterimol/L: 22.2937

Surface and Volume Properties
Accessible surface: 701.146	Positive charged surface: 394.973	Negative charged surface: 301.313	Volume: 384.5
Hydrophobic surface: 572.022	Hydrophilic surface: 129.124

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs03070816
PUBCHEM-ZINC03755284