MMsINC Database Search


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MMsINC code: MMs03452585

Type: Neutral
Formula: C₁₈H₁₄O₃

SMILES:

O1C2C1c1c(c3c(c4c1cccc4)cccc3)C(O)C2O

InChI:

InChI=1/C18H14O3/c19-15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)17-18(21-17)16(15)20/h1-8,15-20H/t15-,16+,17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.083 kcal/mol

Physical Properties
Molecular Weight: 278.307 g/mol	logS: -5.123	SlogP: 3.0318	Reactive groups: 1

Topological Properties
Globularity: 0.0601726	Sterimol/B1: 2.61136	Sterimol/B2: 3.0253	Sterimol/B3: 3.23996
Sterimol/B4: 8.76218	Sterimol/L: 12.4822

Surface and Volume Properties
Accessible surface: 458.788	Positive charged surface: 244.382	Negative charged surface: 195.031	Volume: 256.875
Hydrophobic surface: 366.077	Hydrophilic surface: 92.711

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.