MMsINC Database Search


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MMsINC code: MMs02584028

Type: Neutral
Formula: C₂₁H₂₁NO₃

SMILES:

Oc1cc2c(n(CC=C)c(C)c2C(OC)=O)cc1-c1cc(ccc1)C

InChI:

InChI=1/C21H21NO3/c1-5-9-22-14(3)20(21(24)25-4)17-12-19(23)16(11-18(17)22)15-8-6-7-13(2)10-15/h5-8,10-12,23H,1,9H2,2-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4309 kcal/mol

Physical Properties
Molecular Weight: 335.403 g/mol	logS: -5.29849	SlogP: 4.86974	Reactive groups: 0

Topological Properties
Globularity: 0.0582103	Sterimol/B1: 2.48129	Sterimol/B2: 4.422	Sterimol/B3: 4.74246
Sterimol/B4: 7.48325	Sterimol/L: 16.0111

Surface and Volume Properties
Accessible surface: 611.808	Positive charged surface: 366.16	Negative charged surface: 236.93	Volume: 338.25
Hydrophobic surface: 483.434	Hydrophilic surface: 128.374

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.